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

• ChemBase编号: 409468
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1ccc(cc1)OC)CC(=O)N1CC(C1)O
• Canonical SMILES: COc1ccc(cc1)n1nc(n(c1=O)CC(=O)N1CC(C1)O)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O4/c1-29-18-9-7-16(8-10-18)25-21(28)24(14-20(27)23-12-17(26)13-23)19(22-25)11-15-5-3-2-4-6-15/h2-10,17,26H,11-14H2,1H3
• InChIKey: AIISJKNYOQNMEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.737995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5386536
• LogD (pH = 7.4): 1.5386536
• Log P: 1.5386536
• 摩尔折射率: 105.6154 cm^3
• 极化性: 40.623486 Å^3
• 极化表面积: 85.68 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.88
• 极化表面积: 89.59 Å^2
• 可自由旋转的化学键: 6