3-({4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyridine

• ChemBase编号: 684946
• 分子式: C21H19FN6
• 平均质量: 374.4141632
• 单一同位素质量: 374.16552286
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cnccc2)cn(nc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1)C1N(CCc2c1nc[nH]2)Cc1cccnc1
• InChI: InChI=1S/C21H19FN6/c22-17-5-1-2-6-19(17)28-13-16(11-26-28)21-20-18(24-14-25-20)7-9-27(21)12-15-4-3-8-23-10-15/h1-6,8,10-11,13-14,21H,7,9,12H2,(H,24,25)
• InChIKey: HPTFBIIPLIBTMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyridine
• IUPAC传统名: 3-({4-[1-(2-fluorophenyl)pyrazol-4-yl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyridine
• 别名: 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-5-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.9377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3481233
• LogD (pH = 7.4): 2.222442
• Log P: 2.2805831
• 摩尔折射率: 105.7225 cm^3
• 极化性: 40.239025 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: 1.25
• LOG S: -0.69
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4