(2S)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[3-(pyridin-3-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 647631
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: N1([C@H](C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1)C(=O)CCc1cnccc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)CCc1cccnc1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C23H25N5O2/c1-17-25-13-15-27(17)20-9-7-19(8-10-20)26-23(30)21-5-3-14-28(21)22(29)11-6-18-4-2-12-24-16-18/h2,4,7-10,12-13,15-16,21H,3,5-6,11,14H2,1H3,(H,26,30)/t21-/m0/s1
• InChIKey: DAPXGQZCPTXSFZ-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[3-(pyridin-3-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[4-(2-methylimidazol-1-yl)phenyl]-1-[3-(pyridin-3-yl)propanoyl]pyrrolidine-2-carboxamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(3-pyridin-3-ylpropanoyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.513779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85047174
• LogD (pH = 7.4): 1.7590308
• Log P: 1.8945681
• 摩尔折射率: 125.4626 cm^3
• 极化性: 44.27814 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.99
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6