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

• ChemBase编号: 341022
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C(c2nc3c([nH]2)cc(cc3)C)CCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C20H24N6O/c1-12-5-6-15-16(10-12)22-19(21-15)17-4-3-8-26(17)20(27)18-13-11-25(2)9-7-14(13)23-24-18/h5-6,10,17H,3-4,7-9,11H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: RMHKTVQZEPOMSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.843164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11167618
• LogD (pH = 7.4): 1.6787916
• Log P: 1.8489304
• 摩尔折射率: 105.263 cm^3
• 极化性: 40.366077 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: -0.05
• LOG S: -3.12
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 2