2-[3-(1H-imidazol-1-yl)pyrrolidine-1-carbonyl]-3,5,7-trimethyl-1H-indole

• ChemBase编号: 378613
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CC(n2cncc2)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCC(C1)n1cncc1
• InChI: InChI=1S/C19H22N4O/c1-12-8-13(2)17-16(9-12)14(3)18(21-17)19(24)22-6-4-15(10-22)23-7-5-20-11-23/h5,7-9,11,15,21H,4,6,10H2,1-3H3
• InChIKey: XBNRBEQWNUELDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-1-yl)pyrrolidine-1-carbonyl]-3,5,7-trimethyl-1H-indole
• IUPAC传统名: 2-[3-(imidazol-1-yl)pyrrolidine-1-carbonyl]-3,5,7-trimethyl-1H-indole
• 别名: 2-{[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]carbonyl}-3,5,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 14.054542
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1572022
• LogD (pH = 7.4): 2.621801
• Log P: 2.6853943
• 摩尔折射率: 95.5245 cm^3
• 极化性: 36.713825 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: 2.39
• LOG S: -3.59
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2