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

• ChemBase编号: 639371
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCC1(CC1)Cn1cncc1
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C18H20N4O/c1-21-15-5-3-2-4-14(15)10-16(21)17(23)20-11-18(6-7-18)12-22-9-8-19-13-22/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,20,23)
• InChIKey: NEPXOBMYCVTYOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.90774
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2324966
• LogD (pH = 7.4): 1.6967466
• Log P: 1.7648373
• 摩尔折射率: 89.6568 cm^3
• 极化性: 35.02471 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: 1.05
• LOG S: -2.35
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5