2-{4-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 324672
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(cn(nc1)C)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C18H27N5O/c1-15-4-3-5-17(20-15)13-23-8-7-22(14-18(23)6-9-24)12-16-10-19-21(2)11-16/h3-5,10-11,18,24H,6-9,12-14H2,1-2H3
• InChIKey: DLUYUEFOJLQIER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6047409
• LogD (pH = 7.4): 0.032601368
• Log P: 0.33888978
• 摩尔折射率: 106.9071 cm^3
• 极化性: 37.02772 Å^3
• 极化表面积: 57.42 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: 6
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.23
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6