2-[5-(propan-2-yl)-1,2-oxazol-3-yl]-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 315019
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C(=O)(N1C(c2noc(c2)C(C)C)CCC1)Nc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H23N5O2/c1-14(2)19-13-17(23-27-19)18-5-3-11-24(18)20(26)22-15-6-8-16(9-7-15)25-12-4-10-21-25/h4,6-10,12-14,18H,3,5,11H2,1-2H3,(H,22,26)
• InChIKey: OPUBFGWDVHRLLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(propan-2-yl)-1,2-oxazol-3-yl]-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(5-isopropyl-1,2-oxazol-3-yl)-N-[4-(pyrazol-1-yl)phenyl]pyrrolidine-1-carboxamide
• 别名: 2-(5-isopropylisoxazol-3-yl)-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.529277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.285824
• LogD (pH = 7.4): 3.2858813
• Log P: 3.285882
• 摩尔折射率: 104.7168 cm^3
• 极化性: 39.236706 Å^3
• 极化表面积: 76.19 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.58
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4