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

• ChemBase编号: 697925
• 分子式: C21H24FN3OS
• 平均质量: 385.4981632
• 单一同位素质量: 385.16241162
• SMILES: n1(nc(c(c1)CN1CCC(CC1)O)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: OC1CCN(CC1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C21H24FN3OS/c1-14-11-18(15(2)27-14)21-16(12-24-9-7-17(26)8-10-24)13-25(23-21)20-6-4-3-5-19(20)22/h3-6,11,13,17,26H,7-10,12H2,1-2H3
• InChIKey: ZGHRSPDNFCCLMB-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-ol
• IUPAC传统名: 1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}piperidin-4-ol
• 别名: 1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinol

理论计算性质

JChem

• 极化性: 42.654022 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.179255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0406601
• LogD (pH = 7.4): 3.8104417
• Log P: 4.566462
• 摩尔折射率: 108.8857 cm^3

Provided by Chembridge

• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.18