1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-methyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 623969
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1CC(C1)O)CCc1ccccc1
• Canonical SMILES: OC1CN(C1)C(=O)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C16H20N4O3/c1-12-17-20(11-15(22)18-9-14(21)10-18)16(23)19(12)8-7-13-5-3-2-4-6-13/h2-6,14,21H,7-11H2,1H3
• InChIKey: IZRYWNPYUGVLMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-methyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one
• 别名: 2-[2-(3-hydroxy-1-azetidinyl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 14.68761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21716097
• LogD (pH = 7.4): 0.21716096
• Log P: 0.21716098
• 摩尔折射率: 84.0203 cm^3
• 极化性: 32.23047 Å^3
• 极化表面积: 76.45 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: 4
• 质子供体: 1
• Log P: -1.4
• LOG S: -1.62
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 5