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N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
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ChemBase ID:
323266
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Molecular Formular:
C15H15N5OS2
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Molecular Mass:
345.4425
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Monoisotopic Mass:
345.07180213
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SMILES and InChIs
SMILES:
c1(cc(n[nH]1)c1ccncc1)C(=O)NCc1nc(sc1)CSC
Canonical SMILES:
CSCc1scc(n1)CNC(=O)c1[nH]nc(c1)c1ccncc1
InChI:
InChI=1S/C15H15N5OS2/c1-22-9-14-18-11(8-23-14)7-17-15(21)13-6-12(19-20-13)10-2-4-16-5-3-10/h2-6,8H,7,9H2,1H3,(H,17,21)(H,19,20)
InChIKey:
NNWMLEHEEKFCDS-UHFFFAOYSA-N
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Cite this record
CBID:323266 http://www.chembase.cn/molecule-323266.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
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IUPAC Traditional name
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N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
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Synonyms
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N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
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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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9.333071
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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1.2795075
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LogD (pH = 7.4)
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1.2835001
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Log P
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1.2885277
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Molar Refractivity
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92.425 cm3
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Polarizability
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35.989384 Å3
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Polar Surface Area
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83.56 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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4
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H Donor
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2
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Log P
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0.57
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LOG S
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-2.21
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Polar Surface Area
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83.56 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