N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 857075
• 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(cc2)C)C(=O)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C19H22N4O/c1-11-4-7-15-14(10-11)12(2)16(21-15)19(24)22-17(13-5-6-13)18-20-8-9-23(18)3/h4,7-10,13,17,21H,5-6H2,1-3H3,(H,22,24)
• InChIKey: UTCOQPOJZUTJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-3,5-dimethyl-1H-indole-2-carboxamide
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3,5-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.771167
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4820962
• LogD (pH = 7.4): 2.973687
• Log P: 2.9885473
• 摩尔折射率: 94.5579 cm^3
• 极化性: 36.708862 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.31
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4