(5R)-5-[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

• ChemBase编号: 554163
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(n(nc(n1)CC(C)C)c1cc(ccc1)C)[C@@H]1NC(=O)CC1
• Canonical SMILES: CC(Cc1nn(c(n1)[C@H]1CCC(=O)N1)c1cccc(c1)C)C
• InChI: InChI=1S/C17H22N4O/c1-11(2)9-15-19-17(14-7-8-16(22)18-14)21(20-15)13-6-4-5-12(3)10-13/h4-6,10-11,14H,7-9H2,1-3H3,(H,18,22)/t14-/m1/s1
• InChIKey: JONPYVXAOJGMSQ-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-5-[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one
• IUPAC传统名: (5R)-5-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
• 别名: (5R)-5-[3-isobutyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.928228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2452867
• LogD (pH = 7.4): 3.2452857
• Log P: 3.2452977
• 摩尔折射率: 86.9207 cm^3
• 极化性: 33.415066 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.4
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4