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3-(5-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
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ChemBase ID:
323890
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Molecular Formular:
C16H21N5O3S
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Molecular Mass:
363.43464
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Monoisotopic Mass:
363.13651056
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SMILES and InChIs
SMILES:
c1(nc(sc1)CN(C)C)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
Canonical SMILES:
CN(Cc1scc(n1)C(=O)N1CCn2c(C1)cc(n2)CCC(=O)O)C
InChI:
InChI=1S/C16H21N5O3S/c1-19(2)9-14-17-13(10-25-14)16(24)20-5-6-21-12(8-20)7-11(18-21)3-4-15(22)23/h7,10H,3-6,8-9H2,1-2H3,(H,22,23)
InChIKey:
LOEXBYTVZHASSM-UHFFFAOYSA-N
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Cite this record
CBID:323890 http://www.chembase.cn/molecule-323890.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(5-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
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IUPAC Traditional name
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3-(5-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
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Synonyms
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3-[5-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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3.3990374
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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-2.3555858
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LogD (pH = 7.4)
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-3.1317785
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Log P
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-2.3148127
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Molar Refractivity
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104.5452 cm3
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Polarizability
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35.351887 Å3
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Polar Surface Area
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91.56 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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-1.54
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LOG S
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-1.84
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Polar Surface Area
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91.56 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent