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

• ChemBase编号: 486107
• 分子式: C19H19F2N5
• 平均质量: 355.3844664
• 单一同位素质量: 355.16085207
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1cc(n[nH]1)C1CC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C19H19F2N5/c20-12-3-4-14(15(21)7-12)19-22-16-5-6-26(10-18(16)23-19)9-13-8-17(25-24-13)11-1-2-11/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,22,23)(H,24,25)
• InChIKey: BNDXFCMVTZLXPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.793302
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4068974
• LogD (pH = 7.4): 2.6782703
• Log P: 2.7788312
• 摩尔折射率: 106.0334 cm^3
• 极化性: 35.94759 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.66
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4