1-methyl-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 524149
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2N(CCC2)C)cc1
• Canonical SMILES: CN1CCCC1C(=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C16H20N4O/c1-12-17-9-11-20(12)14-7-5-13(6-8-14)18-16(21)15-4-3-10-19(15)2/h5-9,11,15H,3-4,10H2,1-2H3,(H,18,21)
• InChIKey: KKGYTHVQDSHCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-methyl-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-methyl-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.552117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3777175
• LogD (pH = 7.4): 1.0940756
• Log P: 1.6064377
• 摩尔折射率: 94.0254 cm^3
• 极化性: 32.222885 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.07
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3