2-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 764019
• 分子式: C17H31ClN4O
• 平均质量: 342.90724
• 单一同位素质量: 342.21863931
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(N(CC1)CCC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C17H31ClN4O/c1-13(2)5-7-22-9-8-21(11-15(22)6-10-23)12-16-14(3)19-20(4)17(16)18/h13,15,23H,5-12H2,1-4H3
• InChIKey: AWKBLTNZHCBRKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methylbutyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4730144
• LogD (pH = 7.4): 0.16014142
• Log P: 1.6805906
• 摩尔折射率: 108.2017 cm^3
• 极化性: 37.604164 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -1.98
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6