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

• ChemBase编号: 561451
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2N(Cc3n(ccn3)CC)CCC2)cc1
• Canonical SMILES: CCn1ccnc1CN1CCCC1C(=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H26N6O/c1-3-25-13-10-23-20(25)15-26-12-4-5-19(26)21(28)24-17-6-8-18(9-7-17)27-14-11-22-16(27)2/h6-11,13-14,19H,3-5,12,15H2,1-2H3,(H,24,28)
• InChIKey: UTFLIRWDYNFLSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(1-ethylimidazol-2-yl)methyl]-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(1-ethyl-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): 0.0527106
• LogD (pH = 7.4): 1.6957741
• Log P: 1.8660913
• 摩尔折射率: 120.5651 cm^3
• 极化性: 42.229065 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.68
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5