2-(4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 412462
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(C(CN(Cc2c(n3nccc3)ccc(c2)C)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C20H30N4O/c1-16(2)23-11-10-22(15-19(23)7-12-25)14-18-13-17(3)5-6-20(18)24-9-4-8-21-24/h4-6,8-9,13,16,19,25H,7,10-12,14-15H2,1-3H3
• InChIKey: NTDSUZKFKQXKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-isopropyl-4-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-isopropyl-4-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64978176
• LogD (pH = 7.4): 0.9363981
• Log P: 2.56401
• 摩尔折射率: 104.049 cm^3
• 极化性: 40.551044 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: 5
• 质子供体: 1
• Log P: 3.48
• LOG S: -1.93
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5