3-({[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)propan-1-ol

• ChemBase编号: 587064
• 分子式: C20H24FN3OS
• 平均质量: 373.4874632
• 单一同位素质量: 373.16241162
• SMILES: n1(nc(c(c1)CN(CCCO)C)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: OCCCN(Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F)C
• InChI: InChI=1S/C20H24FN3OS/c1-14-11-17(15(2)26-14)20-16(12-23(3)9-6-10-25)13-24(22-20)19-8-5-4-7-18(19)21/h4-5,7-8,11,13,25H,6,9-10,12H2,1-3H3
• InChIKey: STXIKRDICBIOIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9333725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5793326
• LogD (pH = 7.4): 3.2787876
• Log P: 4.61826
• 摩尔折射率: 106.3191 cm^3
• 极化性: 41.54189 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.53
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7