3-cyclopropaneamido-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-4-methylbenzamide

• ChemBase编号: 432480
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)c1cc(NC(=O)C2CC2)c(cc1)C
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C20H24N4O2/c1-14-2-3-16(10-17(14)23-19(26)15-4-5-15)18(25)22-11-20(6-7-20)12-24-9-8-21-13-24/h2-3,8-10,13,15H,4-7,11-12H2,1H3,(H,22,25)(H,23,26)
• InChIKey: AKVJYKOHWSHCKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropaneamido-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-4-methylbenzamide
• IUPAC传统名: 3-cyclopropaneamido-N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-4-methylbenzamide
• 别名: 3-[(cyclopropylcarbonyl)amino]-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.763954
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5209852
• LogD (pH = 7.4): 1.9852352
• Log P: 2.0533261
• 摩尔折射率: 101.0995 cm^3
• 极化性: 37.65345 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: 1.07
• LOG S: -2.68
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7