2-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol

• ChemBase编号: 558024
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C19H28N4O/c1-15-11-16(2)18(19(12-15)23-7-4-6-20-23)14-22-9-8-21(3)17(13-22)5-10-24/h4,6-7,11-12,17,24H,5,8-10,13-14H2,1-3H3
• InChIKey: FORRJLFQFFPNNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-1-methylpiperazin-2-yl)ethanol
• 别名: 2-{4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73927885
• LogD (pH = 7.4): 0.961534
• Log P: 2.3040483
• 摩尔折射率: 99.9228 cm^3
• 极化性: 38.62788 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: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -1.62
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5