2-(2-chlorophenyl)-2-hydroxy-1-(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 677490
• 分子式: C17H17ClN6O2
• 平均质量: 372.80888
• 单一同位素质量: 372.11015149
• SMILES: n12c(N3CCN(C(=O)C(c4c(Cl)cccc4)O)CC3)ccnc1nnc2
• Canonical SMILES: O=C(C(c1ccccc1Cl)O)N1CCN(CC1)c1ccnc2n1cnn2
• InChI: InChI=1S/C17H17ClN6O2/c18-13-4-2-1-3-12(13)15(25)16(26)23-9-7-22(8-10-23)14-5-6-19-17-21-20-11-24(14)17/h1-6,11,15,25H,7-10H2
• InChIKey: RICRULPYYCLJSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-2-hydroxy-1-(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-chlorophenyl)-2-hydroxy-1-(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)ethanone
• 别名: 1-(2-chlorophenyl)-2-oxo-2-(4-[1,2,4]triazolo[4,3-a]pyrimidin-5-ylpiperazin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 12.245428
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1587133
• LogD (pH = 7.4): -0.15858978
• Log P: -0.15858194
• 摩尔折射率: 99.8739 cm^3
• 极化性: 36.361015 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.42
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 3