2-(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: 414775
• 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)c1ncccc1)Cc1c(n2nccc2)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CCc2c(C1c1ccccn1)nc[nH]2)n1cccn1
• InChI: InChI=1S/C21H19FN6/c22-16-5-6-19(28-10-3-9-26-28)15(12-16)13-27-11-7-17-20(25-14-24-17)21(27)18-4-1-2-8-23-18/h1-6,8-10,12,14,21H,7,11,13H2,(H,24,25)
• InChIKey: DRQNIZHSRQSTJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(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: 2-(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-2-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.9194765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8645874
• LogD (pH = 7.4): 2.6217568
• Log P: 2.6664336
• 摩尔折射率: 105.3505 cm^3
• 极化性: 40.232918 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: 0.88
• LOG S: -0.37
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4