5-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 765339
• Molecular Formular: C18H19FN6O
• Molecular Mass: 354.3814632
• Monoisotopic Mass: 354.16043748
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1c(n2nccc2)ccc(c1)F)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C18H19FN6O/c1-20-18(26)17-14-11-24(8-5-15(14)22-23-17)10-12-9-13(19)3-4-16(12)25-7-2-6-21-25/h2-4,6-7,9H,5,8,10-11H2,1H3,(H,20,26)(H,22,23)
• InChIKey: ZKVJOWOINQAATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.396685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.05232775
• LogD (pH = 7.4): 1.1596199
• Log P: 1.2358495
• Molar Refractivity: 98.0632 cm^3
• Polarizability: 36.245857 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.34
• LOG S: -2.8
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4