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

• ChemBase编号: 447435
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(nc(c1)C)c1c(C)cccc1)NC(=O)N1[C@H](c2nc(no2)CC)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)Nc1cc(nn1c1ccccc1C)C
• InChI: InChI=1S/C20H24N6O2/c1-4-17-21-19(28-24-17)16-10-7-11-25(16)20(27)22-18-12-14(3)23-26(18)15-9-6-5-8-13(15)2/h5-6,8-9,12,16H,4,7,10-11H2,1-3H3,(H,22,27)/t16-/m0/s1
• InChIKey: UVQUGCNWNUIGOD-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.878837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5969996
• LogD (pH = 7.4): 3.5972223
• Log P: 3.5972264
• 摩尔折射率: 107.7321 cm^3
• 极化性: 40.062954 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: 2.49
• LOG S: -4.1
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4