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

• ChemBase编号: 432231
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1cc(ccc1)C)CC(=O)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)Cn1c(Cc2ccccc2)nn(c1=O)c1cccc(c1)C
• InChI: InChI=1S/C21H22N4O3/c1-15-6-5-9-17(10-15)25-21(28)24(14-20(27)23-12-18(26)13-23)19(22-25)11-16-7-3-2-4-8-16/h2-10,18,26H,11-14H2,1H3
• InChIKey: XYOVRBMOALGVLE-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-(3-methylphenyl)-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-(3-methylphenyl)-1,2,4-triazol-3-one
• 别名: 5-benzyl-4-[2-(3-hydroxy-1-azetidinyl)-2-oxoethyl]-2-(3-methylphenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2097464
• LogD (pH = 7.4): 2.2097464
• Log P: 2.2097464
• 摩尔折射率: 104.1934 cm^3
• 极化性: 39.85129 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: 2.31
• LOG S: -3.93
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 5