1-(3-hydroxyphenyl)-4-[1-(3-methylpyridin-2-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

• ChemBase编号: 635220
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c(nc(n1)C(C)C)C1CN(C(=O)C1)c1cc(O)ccc1)c1ncccc1C
• Canonical SMILES: Oc1cccc(c1)N1CC(CC1=O)c1nc(nn1c1ncccc1C)C(C)C
• InChI: InChI=1S/C21H23N5O2/c1-13(2)19-23-21(26(24-19)20-14(3)6-5-9-22-20)15-10-18(28)25(12-15)16-7-4-8-17(27)11-16/h4-9,11,13,15,27H,10,12H2,1-3H3
• InChIKey: MAWLRXKRCDPBAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxyphenyl)-4-[1-(3-methylpyridin-2-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one
• IUPAC传统名: 1-(3-hydroxyphenyl)-4-[5-isopropyl-2-(3-methylpyridin-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
• 别名: 1-(3-hydroxyphenyl)-4-[3-isopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.211227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7636538
• LogD (pH = 7.4): 3.7572167
• Log P: 3.7638466
• 摩尔折射率: 107.4134 cm^3
• 极化性: 40.20244 Å^3
• 极化表面积: 84.14 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: -3.6
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4