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

• ChemBase编号: 606085
• 分子式: C18H25ClN4O
• 平均质量: 348.8703
• 单一同位素质量: 348.17168912
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C18H25ClN4O/c1-14-17(18(19)21(2)20-14)12-23-9-7-22(8-10-23)11-15-5-3-4-6-16(15)13-24/h3-6,24H,7-13H2,1-2H3
• InChIKey: YXCFNCOIQVQWAW-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]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-({4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: [2-({4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48721156
• LogD (pH = 7.4): 1.1864414
• Log P: 1.5971711
• 摩尔折射率: 110.3801 cm^3
• 极化性: 37.97851 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.74
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5