3-(5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine

• ChemBase编号: 728460
• 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)c1cnccc1)Cc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C21H19FN6/c22-17-5-3-14(4-6-17)19-16(11-26-27-19)12-28-9-7-18-20(25-13-24-18)21(28)15-2-1-8-23-10-15/h1-6,8,10-11,13,21H,7,9,12H2,(H,24,25)(H,26,27)
• InChIKey: KMFGQEIUWDSFPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• IUPAC传统名: 3-(5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• 别名: 5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.926566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6100745
• LogD (pH = 7.4): 2.4748387
• Log P: 2.5320244
• 摩尔折射率: 105.8124 cm^3
• 极化性: 40.90898 Å^3
• 极化表面积: 73.49 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: 0.89
• LOG S: -0.38
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 4