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

• ChemBase编号: 838109
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)OC)CC(=O)N1CC(C1)O
• Canonical SMILES: COc1ccc(cc1)n1nc(n(c1=O)CC(=O)N1CC(C1)O)c1ccccc1
• InChI: InChI=1S/C20H20N4O4/c1-28-17-9-7-15(8-10-17)24-20(27)23(13-18(26)22-11-16(25)12-22)19(21-24)14-5-3-2-4-6-14/h2-10,16,25H,11-13H2,1H3
• InChIKey: BXUQTBCMMGQPOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.600971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5584882
• LogD (pH = 7.4): 1.5584882
• Log P: 1.5584882
• 摩尔折射率: 101.564 cm^3
• 极化性: 38.774986 Å^3
• 极化表面积: 85.68 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: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.44
• 极化表面积: 89.59 Å^2
• 可自由旋转的化学键: 5