2-[1-(1,7-dimethyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 337417
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1C(c2nc3c([nH]2)cc(cc3)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C23H24N4O/c1-14-9-10-17-18(12-14)25-22(24-17)19-8-5-11-27(19)23(28)20-13-16-7-4-6-15(2)21(16)26(20)3/h4,6-7,9-10,12-13,19H,5,8,11H2,1-3H3,(H,24,25)
• InChIKey: PGDDOYBNXSNTRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1,7-dimethyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(1,7-dimethylindole-2-carbonyl)pyrrolidin-2-yl]-5-methyl-3H-1,3-benzodiazole
• 别名: 2-{1-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-2-pyrrolidinyl}-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603439
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.079954
• LogD (pH = 7.4): 4.239636
• Log P: 4.242172
• 摩尔折射率: 111.0093 cm^3
• 极化性: 44.26544 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.61
• LOG S: -5.25
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2