3-[1-ethyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 703887
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(c2nc(nn2CC)c2ncccc2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: CCn1nc(nc1c1cn(C)c2c(c1=O)cccc2)c1ccccn1
• InChI: InChI=1S/C19H17N5O/c1-3-24-19(21-18(22-24)15-9-6-7-11-20-15)14-12-23(2)16-10-5-4-8-13(16)17(14)25/h4-12H,3H2,1-2H3
• InChIKey: JIJVHOVNECXLPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-ethyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[2-ethyl-5-(pyridin-2-yl)-1,2,4-triazol-3-yl]-1-methylquinolin-4-one
• 别名: 3-(1-ethyl-3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-1-methylquinolin-4(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5064611
• LogD (pH = 7.4): 3.5064678
• Log P: 3.506468
• 摩尔折射率: 118.8911 cm^3
• 极化性: 36.49604 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.71
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3