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

• ChemBase编号: 507950
• 分子式: C20H29ClN4O
• 平均质量: 376.92346
• 单一同位素质量: 376.20298925
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(N(Cc2ccc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C20H29ClN4O/c1-15-4-6-17(7-5-15)12-25-10-9-24(13-18(25)8-11-26)14-19-16(2)22-23(3)20(19)21/h4-7,18,26H,8-14H2,1-3H3
• InChIKey: MWDNVIMDGGXUNO-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-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21393688
• LogD (pH = 7.4): 1.5557122
• Log P: 2.3075671
• 摩尔折射率: 119.4333 cm^3
• 极化性: 41.589855 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 3.54
• LOG S: -2.75
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6