2-[1-(cyclohexylmethyl)-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 332380
• 分子式: C21H38N4O
• 平均质量: 362.55262
• 单一同位素质量: 362.30456186
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C21H38N4O/c1-4-25-18(3)21(17(2)22-25)16-23-11-12-24(20(15-23)10-13-26)14-19-8-6-5-7-9-19/h19-20,26H,4-16H2,1-3H3
• InChIKey: HRVXYOHABUEVGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(cyclohexylmethyl)-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-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): -0.9127153
• LogD (pH = 7.4): 0.50435394
• Log P: 2.4212697
• 摩尔折射率: 120.6169 cm^3
• 极化性: 42.260487 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: 3.73
• LOG S: -2.7
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6