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

• ChemBase编号: 345597
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(c(nc(n1)CC(C)C)C1CN(C(=O)C1)Cc1ncccc1)c1ncccc1
• Canonical SMILES: CC(Cc1nc(n(n1)c1ccccn1)C1CN(C(=O)C1)Cc1ccccn1)C
• InChI: InChI=1S/C21H24N6O/c1-15(2)11-18-24-21(27(25-18)19-8-4-6-10-23-19)16-12-20(28)26(13-16)14-17-7-3-5-9-22-17/h3-10,15-16H,11-14H2,1-2H3
• InChIKey: XKCLIFFZVMMHPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7167735
• LogD (pH = 7.4): 2.7343776
• Log P: 2.734607
• 摩尔折射率: 107.1223 cm^3
• 极化性: 40.62419 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -1.3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6