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

• ChemBase编号: 336670
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1c(n(nc1c1ccncc1)CCCC)C1CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: CCCCn1nc(nc1C1CN(C(=O)C1)Cc1ccncc1)c1ccncc1
• InChI: InChI=1S/C21H24N6O/c1-2-3-12-27-21(24-20(25-27)17-6-10-23-11-7-17)18-13-19(28)26(15-18)14-16-4-8-22-9-5-16/h4-11,18H,2-3,12-15H2,1H3
• InChIKey: ZSAIRGGYQNSNEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-butyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[2-butyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• 别名: 4-(1-butyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-1-(pyridin-4-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): 1.9153268
• LogD (pH = 7.4): 2.0253317
• Log P: 2.0269775
• 摩尔折射率: 128.7565 cm^3
• 极化性: 41.29622 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.01
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 7