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

• ChemBase编号: 403325
• 分子式: C23H43N5O
• 平均质量: 405.62042
• 单一同位素质量: 405.34676102
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C23H43N5O/c1-17(2)26-10-7-21(8-11-26)27-13-12-25(15-22(27)9-14-29)16-23-19(5)24-28(18(3)4)20(23)6/h17-18,21-22,29H,7-16H2,1-6H3
• InChIKey: UUSCNXCKOPEGFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-{4-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.125252
• LogD (pH = 7.4): -1.1430523
• Log P: 1.5237505
• 摩尔折射率: 133.9092 cm^3
• 极化性: 47.473064 Å^3
• 极化表面积: 47.77 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: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -1.96
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 5