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

• ChemBase编号: 395822
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(nc(nc1CCn1c(=O)cccc1)C1CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CCn1ccccc1=O)C1CC1
• InChI: InChI=1S/C19H20N4O2/c1-25-16-7-3-2-6-15(16)23-17(20-19(21-23)14-9-10-14)11-13-22-12-5-4-8-18(22)24/h2-8,12,14H,9-11,13H2,1H3
• InChIKey: QMZCPRYRPDUBJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.922089
• LogD (pH = 7.4): 2.9221103
• Log P: 2.9221106
• 摩尔折射率: 97.6036 cm^3
• 极化性: 36.645664 Å^3
• 极化表面积: 60.25 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: 1.62
• LOG S: -3.04
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 6