3-{[3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-ethylpiperazin-2-one

• ChemBase编号: 780424
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: n1c(n(nc1c1ccc(cc1)Cl)CCO)CC1C(=O)NCCN1CC
• Canonical SMILES: OCCn1nc(nc1CC1N(CC)CCNC1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN5O2/c1-2-22-8-7-19-17(25)14(22)11-15-20-16(21-23(15)9-10-24)12-3-5-13(18)6-4-12/h3-6,14,24H,2,7-11H2,1H3,(H,19,25)
• InChIKey: HVPUUYQHTUWHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-ethylpiperazin-2-one
• IUPAC传统名: 3-{[5-(4-chlorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methyl}-4-ethylpiperazin-2-one
• 别名: 3-{[3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-ethylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.700854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6379805
• LogD (pH = 7.4): 1.4748652
• Log P: 1.5087097
• 摩尔折射率: 118.5412 cm^3
• 极化性: 37.54053 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 0.86
• LOG S: -2.59
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6