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

• ChemBase编号: 416751
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(NC(=O)N2[C@H](c3nc(no3)C(C)C)CCC2)c(cnn1C)c1ccccc1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)Nc1n(C)ncc1c1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-13(2)17-22-19(28-24-17)16-10-7-11-26(16)20(27)23-18-15(12-21-25(18)3)14-8-5-4-6-9-14/h4-6,8-9,12-13,16H,7,10-11H2,1-3H3,(H,23,27)/t16-/m0/s1
• InChIKey: UKRYVHOPKYREMK-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.037723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.438701
• LogD (pH = 7.4): 3.4387302
• Log P: 3.4387317
• 摩尔折射率: 118.3518 cm^3
• 极化性: 40.809734 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.62
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4