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

• ChemBase编号: 782290
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)C(C)(C)C)C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C(C)(C)C)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H26N4O2/c1-14-21-11-13-23(14)16-9-7-15(8-10-16)22-18(25)17-6-5-12-24(17)19(26)20(2,3)4/h7-11,13,17H,5-6,12H2,1-4H3,(H,22,25)
• InChIKey: QUHWPEJNMHTIRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.513738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6806834
• LogD (pH = 7.4): 2.4986534
• Log P: 2.6328685
• 摩尔折射率: 111.999 cm^3
• 极化性: 39.266388 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.47
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4