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

• ChemBase编号: 614997
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: N1(C(=O)CCn2c(ncc2)C)[C@H](C(=O)Nc2ccc(n3nccc3)cc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)CCn1ccnc1C)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H24N6O2/c1-16-22-11-15-25(16)14-9-20(28)26-12-2-4-19(26)21(29)24-17-5-7-18(8-6-17)27-13-3-10-23-27/h3,5-8,10-11,13,15,19H,2,4,9,12,14H2,1H3,(H,24,29)/t19-/m0/s1
• InChIKey: YIDBDKAAMAUSIY-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3401165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1602525
• LogD (pH = 7.4): 0.9290645
• Log P: 1.1727796
• 摩尔折射率: 110.7597 cm^3
• 极化性: 41.989296 Å^3
• 极化表面积: 85.05 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: 0.46
• LOG S: -2.45
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6