2-{1-cyclohexyl-4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 687319
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: N1(C(CN(Cc2[nH]nc(c2)C)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C17H30N4O/c1-14-11-15(19-18-14)12-20-8-9-21(17(13-20)7-10-22)16-5-3-2-4-6-16/h11,16-17,22H,2-10,12-13H2,1H3,(H,18,19)
• InChIKey: JPLOVHDOWBAXSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclohexyl-4-[(5-methyl-2H-pyrazol-3-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclohexyl-4-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

Provided by Chembridge

• LOG S: -1.16
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.3

JChem

• 摩尔折射率: 90.6493 cm^3
• 极化性: 35.049942 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.588492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9831986
• LogD (pH = 7.4): -0.55964476
• Log P: 1.3462127