{4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-1-methylpiperazin-2-yl}methanol

• ChemBase编号: 553066
• 分子式: C11H19ClN4O
• 平均质量: 258.74776
• 单一同位素质量: 258.12473893
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C11H19ClN4O/c1-8-11(12)10(14-13-8)6-16-4-3-15(2)9(5-16)7-17/h9,17H,3-7H2,1-2H3,(H,13,14)
• InChIKey: SJNZNOBXAVXBLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-1-methylpiperazin-2-yl}methanol
• IUPAC传统名: {4-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-1-methylpiperazin-2-yl}methanol
• 别名: {4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-1-methylpiperazin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.723431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1247208
• LogD (pH = 7.4): -0.40944883
• Log P: 0.09102718
• 摩尔折射率: 69.5745 cm^3
• 极化性: 26.660044 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -0.43
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 3