2-(3-chloro-4-hydroxyphenyl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 842053
• 分子式: C16H20ClN5O2
• 平均质量: 349.8153
• 单一同位素质量: 349.13055259
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C16H20ClN5O2/c17-14-9-13(1-2-15(14)23)10-16(24)21-6-3-20(4-7-21)5-8-22-12-18-11-19-22/h1-2,9,11-12,23H,3-8,10H2
• InChIKey: HWICMIVMHQBCCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 2-chloro-4-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 7.9513025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15437077
• LogD (pH = 7.4): 0.7734308
• Log P: 0.7605806
• 摩尔折射率: 103.9835 cm^3
• 极化性: 35.050365 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.5
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5