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

• ChemBase编号: 786133
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(c(nc(n1)CC(C)C)C1CN(C(=O)C1)CC(C)C)c1ncccc1
• Canonical SMILES: CC(Cc1nn(c(n1)C1CC(=O)N(C1)CC(C)C)c1ccccn1)C
• InChI: InChI=1S/C19H27N5O/c1-13(2)9-16-21-19(24(22-16)17-7-5-6-8-20-17)15-10-18(25)23(12-15)11-14(3)4/h5-8,13-15H,9-12H2,1-4H3
• InChIKey: IDXJNTNMFWHKAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.307272
• LogD (pH = 7.4): 3.3073158
• Log P: 3.3073163
• 摩尔折射率: 98.933 cm^3
• 极化性: 37.454414 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.64
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6