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

• ChemBase编号: 421906
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2N(Cc3n(ccn3)C)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN1Cc1nccn1C)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H24N6O/c1-15-21-10-13-26(15)17-7-5-16(6-8-17)23-20(27)18-4-3-11-25(18)14-19-22-9-12-24(19)2/h5-10,12-13,18H,3-4,11,14H2,1-2H3,(H,23,27)
• InChIKey: XLQRJKCNAQIHIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.551054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29571956
• LogD (pH = 7.4): 1.3392534
• Log P: 1.5092833
• 摩尔折射率: 115.8165 cm^3
• 极化性: 40.38676 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.62
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5