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

• ChemBase编号: 593284
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H24N4O/c1-13-4-5-17-16(10-13)14(2)18(23-17)19(25)22-11-20(6-7-20)12-24-9-8-21-15(24)3/h4-5,8-10,23H,6-7,11-12H2,1-3H3,(H,22,25)
• InChIKey: SHKMTEDRVDIWON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.786988
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.678715
• LogD (pH = 7.4): 2.4477105
• Log P: 2.6910686
• 摩尔折射率: 99.2832 cm^3
• 极化性: 38.55843 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.27
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5