6-methyl-2-[1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 454768
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C(c2nc3c([nH]2)cc(cc3)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C21H25N5O/c1-13-9-10-15-16(12-13)23-20(22-15)18-8-5-11-26(18)21(27)19-14-6-3-4-7-17(14)25(2)24-19/h9-10,12,18H,3-8,11H2,1-2H3,(H,22,23)
• InChIKey: GEHIBABBWUOSBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.603436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.35415
• LogD (pH = 7.4): 3.5138335
• Log P: 3.5163693
• 摩尔折射率: 116.1525 cm^3
• 极化性: 40.526913 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.24
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2