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

• ChemBase编号: 664611
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: n1(nc(c(c1)CN1CCC(CC1)CCO)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: OCCC1CCN(CC1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C25H31N3O/c1-19-8-9-20(2)24(16-19)28-18-23(25(26-28)22-6-4-3-5-7-22)17-27-13-10-21(11-14-27)12-15-29/h3-9,16,18,21,29H,10-15,17H2,1-2H3
• InChIKey: JHVVTUHXPAOAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}piperidin-4-yl)ethanol
• 别名: 2-(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)ethanol

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9611459
• LogD (pH = 7.4): 3.5092704
• Log P: 5.2056546
• 摩尔折射率: 121.0293 cm^3
• 极化性: 48.147194 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.5
• LOG S: -4.88
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6