2-(dimethyl-1,2-oxazol-4-yl)-N-(1-phenyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 366798
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C2N(C(=O)Nc3n(ncc3)c3ccccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)Nc1ccnn1c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-13-18(14(2)26-22-13)16-9-6-12-23(16)19(25)21-17-10-11-20-24(17)15-7-4-3-5-8-15/h3-5,7-8,10-11,16H,6,9,12H2,1-2H3,(H,21,25)
• InChIKey: WGZUJOARFQRLTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-(1-phenyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-(2-phenylpyrazol-3-yl)pyrrolidine-1-carboxamide
• 别名: 2-(3,5-dimethylisoxazol-4-yl)-N-(1-phenyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.899915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3853176
• LogD (pH = 7.4): 2.3853846
• Log P: 2.385387
• 摩尔折射率: 100.0131 cm^3
• 极化性: 37.322285 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.7
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 3