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

• ChemBase编号: 737130
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1(ncc(c1)CN1CC(N(Cc2c(C)cccc2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C21H32N4O/c1-17(2)25-14-19(12-22-25)13-23-9-10-24(21(16-23)8-11-26)15-20-7-5-4-6-18(20)3/h4-7,12,14,17,21,26H,8-11,13,15-16H2,1-3H3
• InChIKey: SERTYKJSMHXXFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21028957
• LogD (pH = 7.4): 1.5478647
• Log P: 2.6305244
• 摩尔折射率: 119.2033 cm^3
• 极化性: 41.622677 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -2.1
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6