(2S)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 564092
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(C(=O)N2[C@H](C(=O)Nc3cc(n4nccc4)ccc3)CCC2)noc(c1)C(C)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1noc(c1)C(C)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H23N5O3/c1-14(2)19-13-17(24-29-19)21(28)25-10-4-8-18(25)20(27)23-15-6-3-7-16(12-15)26-11-5-9-22-26/h3,5-7,9,11-14,18H,4,8,10H2,1-2H3,(H,23,27)/t18-/m0/s1
• InChIKey: DSEJZDNDDUDHHB-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(5-isopropyl-1,2-oxazole-3-carbonyl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(5-isopropylisoxazol-3-yl)carbonyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.14417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.724491
• LogD (pH = 7.4): 2.7245464
• Log P: 2.7245479
• 摩尔折射率: 110.155 cm^3
• 极化性: 40.969162 Å^3
• 极化表面积: 93.26 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: 0.41
• LOG S: -2.42
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5