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

• ChemBase编号: 563737
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H26N6O/c1-13-5-3-7-17-18(13)23-20(22-17)14-6-4-9-27(11-14)21(28)19-15-12-26(2)10-8-16(15)24-25-19/h3,5,7,14H,4,6,8-12H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: NSQKFQUUAMZTMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.902011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06522573
• LogD (pH = 7.4): 1.8079083
• Log P: 1.9822115
• 摩尔折射率: 110.12 cm^3
• 极化性: 42.210903 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.37
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 2