3-{[1-(3-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 634445
• 分子式: C16H15FN6O2S
• 平均质量: 374.3927032
• 单一同位素质量: 374.09612297
• SMILES: n1(c(nc(n1)Cn1ncnc1)CC1C=CS(=O)(=O)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1CC1C=CS(=O)(=O)C1)Cn1cncn1
• InChI: InChI=1S/C16H15FN6O2S/c17-13-2-1-3-14(7-13)23-16(6-12-4-5-26(24,25)9-12)20-15(21-23)8-22-11-18-10-19-22/h1-5,7,10-12H,6,8-9H2
• InChIKey: RNXHTVBIYCOWMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{[2-(3-fluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 5-[(1,1-dioxido-2,3-dihydro-3-thienyl)methyl]-1-(3-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 15.406752
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7369169
• LogD (pH = 7.4): 0.7371352
• Log P: 0.7371379
• 摩尔折射率: 106.4745 cm^3
• 极化性: 35.973198 Å^3
• 极化表面积: 95.56 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: 0.34
• LOG S: -3.53
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 5