N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(6-methylpyridine-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 571878
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: N1(C(=O)c2nc(ccc2)C)C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCCC1C(=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C22H23N5O2/c1-15-5-3-6-19(24-15)22(29)27-13-4-7-20(27)21(28)25-17-8-10-18(11-9-17)26-14-12-23-16(26)2/h3,5-6,8-12,14,20H,4,7,13H2,1-2H3,(H,25,28)
• InChIKey: PHQJWRZGBCTXFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(6-methylpyridine-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(2-methylimidazol-1-yl)phenyl]-1-(6-methylpyridine-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[(6-methyl-2-pyridinyl)carbonyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.384638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0347867
• LogD (pH = 7.4): 1.8528384
• Log P: 1.9870545
• 摩尔折射率: 121.0297 cm^3
• 极化性: 42.151 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.71
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4