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

• ChemBase编号: 830312
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: N1(C(=O)Cc2ncccc2)C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)Cc1ccccn1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C22H23N5O2/c1-16-23-12-14-26(16)19-9-7-17(8-10-19)25-22(29)20-6-4-13-27(20)21(28)15-18-5-2-3-11-24-18/h2-3,5,7-12,14,20H,4,6,13,15H2,1H3,(H,25,29)
• InChIKey: LFUOKHWUDLHDMM-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-(pyridin-2-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(2-methylimidazol-1-yl)phenyl]-1-[2-(pyridin-2-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(2-pyridinylacetyl)prolinamide

理论计算性质

JChem

• Acid pKa: 14.513755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8564303
• LogD (pH = 7.4): 1.7012801
• Log P: 1.8358498
• 摩尔折射率: 120.4896 cm^3
• 极化性: 42.436123 Å^3
• 极化表面积: 80.12 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: 2.72
• LOG S: -5.15
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5