4-[3-cyclopropyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 716852
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1c(n(nc1C1CC1)CCc1ccccc1)c1cc(=O)n(cc1)C
• Canonical SMILES: Cn1ccc(cc1=O)c1nc(nn1CCc1ccccc1)C1CC1
• InChI: InChI=1S/C19H20N4O/c1-22-11-10-16(13-17(22)24)19-20-18(15-7-8-15)21-23(19)12-9-14-5-3-2-4-6-14/h2-6,10-11,13,15H,7-9,12H2,1H3
• InChIKey: BFVAIDYIUXMSFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-cyclopropyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
• 别名: 4-[3-cyclopropyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4474401
• LogD (pH = 7.4): 3.447442
• Log P: 3.447442
• 摩尔折射率: 106.2649 cm^3
• 极化性: 35.20861 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.97
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 5