4-(5-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine

• ChemBase编号: 846431
• 分子式: C21H19FN6
• 平均质量: 374.4141632
• 单一同位素质量: 374.16552286
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ccncc1)Cc1c(n2nccc2)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CCc2c(C1c1ccncc1)nc[nH]2)n1cccn1
• InChI: InChI=1S/C21H19FN6/c22-17-2-3-19(28-10-1-7-26-28)16(12-17)13-27-11-6-18-20(25-14-24-18)21(27)15-4-8-23-9-5-15/h1-5,7-10,12,14,21H,6,11,13H2,(H,24,25)
• InChIKey: IFKHMMSFDSZGQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3540156
• LogD (pH = 7.4): 2.224125
• Log P: 2.2805831
• 摩尔折射率: 105.7225 cm^3
• 极化性: 40.231693 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 2.09
• LOG S: -1.4
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4