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

• ChemBase编号: 562733
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: n1(c(=O)n(nc1CCC)c1ccc(cc1)Cl)CC(=O)N1CC(C1)O
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)N1CC(C1)O)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H19ClN4O3/c1-2-3-14-18-21(12-6-4-11(17)5-7-12)16(24)20(14)10-15(23)19-8-13(22)9-19/h4-7,13,22H,2-3,8-10H2,1H3
• InChIKey: GVNBIDUTASSAER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.738012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6111343
• LogD (pH = 7.4): 1.6111343
• Log P: 1.6111343
• 摩尔折射率: 88.463 cm^3
• 极化性: 34.13066 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: 1.91
• LOG S: -3.39
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 5