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编号: 765339
• 分子式: C18H19FN6O
• 平均质量: 354.3814632
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 5-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.396685
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.05232775
• LogD (pH = 7.4): 1.1596199
• Log P: 1.2358495
• 摩尔折射率: 98.0632 cm^3
• 极化性: 36.245857 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.8
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4