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

• ChemBase编号: 722869
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c(nn(c1)CCO)C)CN1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCN(CC1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C19H28N4O/c1-16-4-3-5-18(12-16)13-21-6-8-22(9-7-21)14-19-15-23(10-11-24)20-17(19)2/h3-5,12,15,24H,6-11,13-14H2,1-2H3
• InChIKey: JCZTXHALACRFEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-methyl-4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrazol-1-yl]ethanol
• 别名: 2-(3-methyl-4-{[4-(3-methylbenzyl)-1-piperazinyl]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): -0.7414475
• LogD (pH = 7.4): 1.033005
• Log P: 1.8687849
• 摩尔折射率: 110.0918 cm^3
• 极化性: 37.852104 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: 0.69
• LOG S: -1.18
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6