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

• ChemBase编号: 736186
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nc(nn1c1cc(ncc1)C)C(C)C)C1CN(C(=O)C1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)N1CC(CC1=O)c1nc(nn1c1ccnc(c1)C)C(C)C
• InChI: InChI=1S/C21H23N5O2/c1-13(2)20-23-21(26(24-20)17-7-8-22-14(3)9-17)15-10-19(28)25(12-15)16-5-4-6-18(27)11-16/h4-9,11,13,15,27H,10,12H2,1-3H3
• InChIKey: DMRCLNORIQMMCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.240911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3506826
• LogD (pH = 7.4): 2.1408236
• Log P: 2.5855544
• 摩尔折射率: 106.6502 cm^3
• 极化性: 40.862602 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