N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 416130
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C18H22N4O2/c1-14-2-4-15(5-3-14)21-17(24)10-16(23)20-11-18(6-7-18)12-22-9-8-19-13-22/h2-5,8-9,13H,6-7,10-12H2,1H3,(H,20,23)(H,21,24)
• InChIKey: RMTVWJBIMKCAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-N'-(4-methylphenyl)propanediamide
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.215846
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9758349
• LogD (pH = 7.4): 1.440084
• Log P: 1.5081754
• 摩尔折射率: 92.7882 cm^3
• 极化性: 34.91603 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.89
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7