1-(2-{1-ethyl-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 370881
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(n(nc1Cc1c(OC)cccc1)CC)CCn1c(=O)cccc1
• Canonical SMILES: CCn1nc(nc1CCn1ccccc1=O)Cc1ccccc1OC
• InChI: InChI=1S/C19H22N4O2/c1-3-23-18(11-13-22-12-7-6-10-19(22)24)20-17(21-23)14-15-8-4-5-9-16(15)25-2/h4-10,12H,3,11,13-14H2,1-2H3
• InChIKey: IGYUDVPMXMOEQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-ethyl-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(2-{2-ethyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl}ethyl)pyridin-2-one
• 别名: 1-{2-[1-ethyl-3-(2-methoxybenzyl)-1H-1,2,4-triazol-5-yl]ethyl}pyridin-2(1H)-one

理论计算性质

JChem

• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7111895
• LogD (pH = 7.4): 2.7112381
• Log P: 2.7112389
• 摩尔折射率: 110.2166 cm^3
• 极化性: 36.616203 Å^3

Provided by Chembridge

• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.18