1-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1H-indole-4-carboxamide

• ChemBase编号: 485136
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12ccn(c1cccc2C(=O)NCC1(Cn2c(ncc2)C)CC1)C
• Canonical SMILES: O=C(c1cccc2c1ccn2C)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C19H22N4O/c1-14-20-9-11-23(14)13-19(7-8-19)12-21-18(24)16-4-3-5-17-15(16)6-10-22(17)2/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,21,24)
• InChIKey: RJVQPJQTAJQNFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1H-indole-4-carboxamide
• IUPAC传统名: 1-methyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)indole-4-carboxamide
• 别名: 1-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1H-indole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.325179
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9555472
• LogD (pH = 7.4): 1.7245427
• Log P: 1.9679009
• 摩尔折射率: 94.22 cm^3
• 极化性: 36.787663 Å^3
• 极化表面积: 51.85 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: 1
• Log P: 1.5
• LOG S: -2.83
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5