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

• ChemBase编号: 436121
• 分子式: C22H26FN3OS
• 平均质量: 399.5247432
• 单一同位素质量: 399.17806169
• SMILES: n1(nc(c(c1)CN1CC(CO)CCC1)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: OCC1CCCN(C1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C22H26FN3OS/c1-15-10-19(16(2)28-15)22-18(12-25-9-5-6-17(11-25)14-27)13-26(24-22)21-8-4-3-7-20(21)23/h3-4,7-8,10,13,17,27H,5-6,9,11-12,14H2,1-2H3
• InChIKey: PDSHNUNLUUHOES-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-3-yl)methanol
• IUPAC传统名: (1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}piperidin-3-yl)methanol
• 别名: (1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.431447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1943622
• LogD (pH = 7.4): 3.9458444
• Log P: 5.0686193
• 摩尔折射率: 113.6049 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: -5.47
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5