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

• ChemBase编号: 360725
• 分子式: C22H23FN4S
• 平均质量: 394.5082232
• 单一同位素质量: 394.16274598
• SMILES: n1(nc(c(c1)CN1CC(C#N)CCC1)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: N#CC1CCCN(C1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C22H23FN4S/c1-15-10-19(16(2)28-15)22-18(13-26-9-5-6-17(11-24)12-26)14-27(25-22)21-8-4-3-7-20(21)23/h3-4,7-8,10,14,17H,5-6,9,12-13H2,1-2H3
• InChIKey: XUOYQXDIQLYGFK-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}piperidine-3-carbonitrile
• IUPAC传统名: 1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}piperidine-3-carbonitrile
• 别名: 1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6620965
• LogD (pH = 7.4): 5.5013003
• Log P: 5.5353694
• 摩尔折射率: 112.3686 cm^3
• 极化性: 43.72018 Å^3
• 极化表面积: 44.85 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: 4.48
• LOG S: -5.16
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 4