2-(1-benzyl-4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 453285
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(N(Cc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C22H34N4O/c1-17(2)26-19(4)22(18(3)23-26)16-24-11-12-25(21(15-24)10-13-27)14-20-8-6-5-7-9-20/h5-9,17,21,27H,10-16H2,1-4H3
• InChIKey: GBZMGZADINYULC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-{1-benzyl-4-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-benzyl-4-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-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): -0.29999322
• LogD (pH = 7.4): 1.4710478
• Log P: 2.4480345
• 摩尔折射率: 123.9033 cm^3
• 极化性: 43.38379 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: 3.17
• LOG S: -2.81
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6