(1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 341633
• 分子式: C22H26FN3OS
• 平均质量: 399.5247432
• 单一同位素质量: 399.17806169
• SMILES: n1(nc(c(c1)CN1CCC(CC1)CO)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: OCC1CCN(CC1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C22H26FN3OS/c1-15-11-19(16(2)28-15)22-18(12-25-9-7-17(14-27)8-10-25)13-26(24-22)21-6-4-3-5-20(21)23/h3-6,11,13,17,27H,7-10,12,14H2,1-2H3
• InChIKey: JESHRQOINWDHLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}piperidin-4-yl)methanol
• 别名: (1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2466586
• LogD (pH = 7.4): 4.0130043
• Log P: 5.0270624
• 摩尔折射率: 113.7037 cm^3
• 极化性: 44.496906 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.55
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5