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

• ChemBase编号: 403539
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(N(CCc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1cnn(c1C)CCC
• InChI: InChI=1S/C22H34N4O/c1-3-11-26-19(2)21(16-23-26)17-24-13-14-25(22(18-24)10-15-27)12-9-20-7-5-4-6-8-20/h4-8,16,22,27H,3,9-15,17-18H2,1-2H3
• InChIKey: QQTQQWGMVUXTIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-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): -0.18210724
• LogD (pH = 7.4): 1.5660347
• Log P: 2.711273
• 摩尔折射率: 124.172 cm^3
• 极化性: 43.390003 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 9
• 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: -2.8
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7