2-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 553380
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C23H35N5O/c1-18-6-5-9-21(25-18)16-28-12-11-27(17-22(28)10-13-29)15-20-14-24-26-23(20)19-7-3-2-4-8-19/h5-6,9,14,19,22,29H,2-4,7-8,10-13,15-17H2,1H3,(H,24,26)
• InChIKey: FUYVBOSIVCTKPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.752908
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38038498
• LogD (pH = 7.4): 2.0798345
• Log P: 2.460086
• 摩尔折射率: 117.4848 cm^3
• 极化性: 45.511024 Å^3
• 极化表面积: 68.28 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: 2
• Log P: 3.22
• LOG S: -2.88
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 7