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

• ChemBase编号: 836340
• 分子式: C21H20FN5
• 平均质量: 361.4154032
• 单一同位素质量: 361.17027389
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc2c(n1C)cccc2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c2c1CN(CC2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H20FN5/c1-26-19-9-5-4-8-18(19)23-20(26)13-27-11-10-17-15(12-27)21(25-24-17)14-6-2-3-7-16(14)22/h2-9H,10-13H2,1H3,(H,24,25)
• InChIKey: AKVWVADWKKPLKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.069662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2445495
• LogD (pH = 7.4): 3.3618217
• Log P: 3.4333663
• 摩尔折射率: 104.313 cm^3
• 极化性: 41.51862 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.79
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3