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3-{5-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
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ChemBase ID:
360045
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Molecular Formular:
C18H29N5O3
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Molecular Mass:
363.45456
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Monoisotopic Mass:
363.22703981
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SMILES and InChIs
SMILES:
c12n(nc(c1)CCC(=O)O)CCCN(C(=O)CN1CCN(CCC1)C)C2
Canonical SMILES:
CN1CCCN(CC1)CC(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
InChI:
InChI=1S/C18H29N5O3/c1-20-6-2-7-21(11-10-20)14-17(24)22-8-3-9-23-16(13-22)12-15(19-23)4-5-18(25)26/h12H,2-11,13-14H2,1H3,(H,25,26)
InChIKey:
YFTTZJOFYVPRJZ-UHFFFAOYSA-N
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Cite this record
CBID:360045 http://www.chembase.cn/molecule-360045.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{5-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
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IUPAC Traditional name
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3-{5-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
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Synonyms
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3-{5-[(4-methyl-1,4-diazepan-1-yl)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
供应商提供(Chembridge)
JChem
Polar Surface Area
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81.91 Å2
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Rotatable Bonds
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5
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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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-0.39
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LOG S
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-2.83
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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Acid pKa
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3.4441748
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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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-3.6172845
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LogD (pH = 7.4)
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-3.6172304
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Log P
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-3.6037679
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Molar Refractivity
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110.3785 cm3
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Polarizability
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38.10507 Å3
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Polar Surface Area
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81.91 Å2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent