N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 851162
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: N1(C(=O)Cc2cn(cc2)C)C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)Cc1ccn(c1)C)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C22H25N5O2/c1-16-23-10-13-26(16)19-7-5-18(6-8-19)24-22(29)20-4-3-11-27(20)21(28)14-17-9-12-25(2)15-17/h5-10,12-13,15,20H,3-4,11,14H2,1-2H3,(H,24,29)
• InChIKey: OKHWYVOXECNJRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(2-methylimidazol-1-yl)phenyl]-1-[2-(1-methylpyrrol-3-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[(1-methyl-1H-pyrrol-3-yl)acetyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.513756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0190473
• LogD (pH = 7.4): 1.8370169
• Log P: 1.9712319
• 摩尔折射率: 122.674 cm^3
• 极化性: 42.802418 Å^3
• 极化表面积: 72.16 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: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.63
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5