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

• ChemBase编号: 333072
• 分子式: C24H27FN6S
• 平均质量: 450.5747832
• 单一同位素质量: 450.20019411
• SMILES: n1(nc(c(c1)CN1CC(c2n(cnn2)C)CCC1)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: Cc1sc(c(c1)c1nn(cc1CN1CCCC(C1)c1nncn1C)c1ccccc1F)C
• InChI: InChI=1S/C24H27FN6S/c1-16-11-20(17(2)32-16)23-19(14-31(28-23)22-9-5-4-8-21(22)25)13-30-10-6-7-18(12-30)24-27-26-15-29(24)3/h4-5,8-9,11,14-15,18H,6-7,10,12-13H2,1-3H3
• InChIKey: IKQBMWUFEFZRLZ-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}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9169732
• LogD (pH = 7.4): 3.6229346
• Log P: 4.941831
• 摩尔折射率: 129.312 cm^3
• 极化性: 49.245636 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.91
• LOG S: -6.46
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5