4-{5-[(2,6-difluorophenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1H-pyrazole

• ChemBase编号: 487204
• 分子式: C16H15F2N5
• 平均质量: 315.3206064
• 单一同位素质量: 315.12955195
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1c(F)cccc1F)c1c[nH]nc1
• Canonical SMILES: Fc1cccc(c1CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1)F
• InChI: InChI=1S/C16H15F2N5/c17-12-2-1-3-13(18)11(12)8-23-5-4-14-15(9-23)22-16(21-14)10-6-19-20-7-10/h1-3,6-7H,4-5,8-9H2,(H,19,20)(H,21,22)
• InChIKey: WUJMZUXQVDJXAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.57671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.43383768
• LogD (pH = 7.4): 1.8114511
• Log P: 1.9476639
• 摩尔折射率: 94.1652 cm^3
• 极化性: 31.246666 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.05
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3