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

• ChemBase编号: 661265
• 分子式: C21H25FN4S
• 平均质量: 384.5134032
• 单一同位素质量: 384.17839604
• SMILES: n1(nc(c(c1)CN1CCN(CC1)C)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: CN1CCN(CC1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C21H25FN4S/c1-15-12-18(16(2)27-15)21-17(13-25-10-8-24(3)9-11-25)14-26(23-21)20-7-5-4-6-19(20)22/h4-7,12,14H,8-11,13H2,1-3H3
• InChIKey: AIEGKGHUYFBDNJ-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}-4-methylpiperazine
• IUPAC传统名: 1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}-4-methylpiperazine
• 别名: 1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.42636
• LogD (pH = 7.4): 4.200487
• Log P: 5.095522
• 摩尔折射率: 111.2115 cm^3
• 极化性: 43.571598 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.18
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4