N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 511757
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(NC(=O)c2c(N3CCCC3)cccc2)C2CC2)n(ccn1)C
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C19H24N4O/c1-22-13-10-20-18(22)17(14-8-9-14)21-19(24)15-6-2-3-7-16(15)23-11-4-5-12-23/h2-3,6-7,10,13-14,17H,4-5,8-9,11-12H2,1H3,(H,21,24)
• InChIKey: MYWLZMIPILYQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-2-(pyrrolidin-1-yl)benzamide
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.315669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9498262
• LogD (pH = 7.4): 2.4419158
• Log P: 2.4567826
• 摩尔折射率: 95.4811 cm^3
• 极化性: 35.741096 Å^3
• 极化表面积: 50.16 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: 1.37
• LOG S: -2.74
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5