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

• ChemBase编号: 538187
• 分子式: C20H21FN6S2
• 平均质量: 428.5493432
• 单一同位素质量: 428.12531492
• SMILES: n1(nc(c2c(sc(c2)C)C)c(c1)CNCCSc1ncn[nH]1)c1c(F)cccc1
• Canonical SMILES: Cc1sc(c(c1)c1nn(cc1CNCCSc1ncn[nH]1)c1ccccc1F)C
• InChI: InChI=1S/C20H21FN6S2/c1-13-9-16(14(2)29-13)19-15(10-22-7-8-28-20-23-12-24-25-20)11-27(26-19)18-6-4-3-5-17(18)21/h3-6,9,11-12,22H,7-8,10H2,1-2H3,(H,23,24,25)
• InChIKey: FOVYEQOVGWTQQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amine
• IUPAC传统名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amine
• 别名: N-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-1,2,4-triazol-5-ylthio)ethanamine

理论计算性质

JChem

• Acid pKa: 7.2213492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4085817
• LogD (pH = 7.4): 3.6413689
• Log P: 3.7877214
• 摩尔折射率: 119.2526 cm^3
• 极化性: 45.82897 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.68
• LOG S: -6.21
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8