2-[4-({4-[(4-chlorophenyl)methyl]piperazin-1-yl}methyl)-3-methyl-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 538388
• 分子式: C18H25ClN4O
• 平均质量: 348.8703
• 单一同位素质量: 348.17168912
• SMILES: c1(c(nn(c1)CCO)C)CN1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCN(CC1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H25ClN4O/c1-15-17(14-23(20-15)10-11-24)13-22-8-6-21(7-9-22)12-16-2-4-18(19)5-3-16/h2-5,14,24H,6-13H2,1H3
• InChIKey: KZKZICYBADHZOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[(4-chlorophenyl)methyl]piperazin-1-yl}methyl)-3-methyl-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({4-[(4-chlorophenyl)methyl]piperazin-1-yl}methyl)-3-methylpyrazol-1-yl]ethanol
• 别名: 2-(4-{[4-(4-chlorobenzyl)-1-piperazinyl]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09659307
• LogD (pH = 7.4): 1.5666689
• Log P: 1.9594082
• 摩尔折射率: 109.8554 cm^3
• 极化性: 37.942307 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.45
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6