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

• ChemBase编号: 618392
• 分子式: C19H17ClN4O3
• 平均质量: 384.81628
• 单一同位素质量: 384.0989181
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1c(Cl)cccc1)CC(=O)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)Cn1c(nn(c1=O)c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C19H17ClN4O3/c20-15-8-4-5-9-16(15)24-19(27)23(12-17(26)22-10-14(25)11-22)18(21-24)13-6-2-1-3-7-13/h1-9,14,25H,10-12H2
• InChIKey: BSBPHLHPXNKIHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(2-chlorophenyl)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-5-phenyl-1,2,4-triazol-3-one
• 别名: 2-(2-chlorophenyl)-4-[2-(3-hydroxy-1-azetidinyl)-2-oxoethyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3202043
• LogD (pH = 7.4): 2.3202043
• Log P: 2.3202043
• 摩尔折射率: 99.9056 cm^3
• 极化性: 38.163033 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.58
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4