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

• ChemBase编号: 442038
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: n1(ncc(c1)CN1CC(N(CCC(C)C)CC1)CCO)c1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cnn(c1)c1ccc(cc1)C
• InChI: InChI=1S/C22H34N4O/c1-18(2)8-10-25-12-11-24(17-22(25)9-13-27)15-20-14-23-26(16-20)21-6-4-19(3)5-7-21/h4-7,14,16,18,22,27H,8-13,15,17H2,1-3H3
• InChIKey: ADVFONCPKNYXHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19482113
• LogD (pH = 7.4): 1.7835387
• Log P: 3.401545
• 摩尔折射率: 113.3038 cm^3
• 极化性: 44.241615 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.63
• LOG S: -3.29
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7