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

• ChemBase编号: 602440
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(c(n(nc1C)CCO)C)CN1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCN(CC1C)c1ccccc1C)C
• InChI: InChI=1S/C20H30N4O/c1-15-7-5-6-8-20(15)23-10-9-22(16(2)13-23)14-19-17(3)21-24(11-12-25)18(19)4/h5-8,16,25H,9-14H2,1-4H3
• InChIKey: HQKSGTRCVOWENY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-4-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3,5-dimethyl-4-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}pyrazol-1-yl)ethanol
• 别名: 2-(3,5-dimethyl-4-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.4002285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2404282
• LogD (pH = 7.4): 1.9974146
• Log P: 2.6515684
• 摩尔折射率: 115.5462 cm^3
• 极化性: 39.22789 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.82
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5