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

• ChemBase编号: 559012
• 分子式: C18H31ClN4O
• 平均质量: 354.91794
• 单一同位素质量: 354.21863931
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(N(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C18H31ClN4O/c1-14-17(18(19)21(2)20-14)13-22-9-10-23(16(12-22)8-11-24)15-6-4-3-5-7-15/h15-16,24H,3-13H2,1-2H3
• InChIKey: WWXBMDXAXIVZHY-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-cyclohexylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-cyclohexylpiperazin-2-yl}ethanol
• 别名: 2-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-cyclohexyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4195622
• LogD (pH = 7.4): 0.071233325
• Log P: 1.8689431
• 摩尔折射率: 110.7937 cm^3
• 极化性: 38.71851 Å^3
• 极化表面积: 44.53 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: 3.2
• LOG S: -2.3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5