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

• ChemBase编号: 468129
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2N(CC3CC3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN1CC1CC1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C19H24N4O/c1-14-20-10-12-23(14)17-8-6-16(7-9-17)21-19(24)18-3-2-11-22(18)13-15-4-5-15/h6-10,12,15,18H,2-5,11,13H2,1H3,(H,21,24)
• InChIKey: ZCDWHUOXIAYDOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.55165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2551676
• LogD (pH = 7.4): 1.3359329
• Log P: 2.3870149
• 摩尔折射率: 105.9674 cm^3
• 极化性: 37.02186 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.56
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5