5-{1-[(4-fluorophenyl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl}-4-methyl-1,2,3-thiadiazole

• ChemBase编号: 847934
• 分子式: C15H13FN8S
• 平均质量: 356.3807232
• 单一同位素质量: 356.09679168
• SMILES: c1(n(nc(n1)Cn1ncnc1)Cc1ccc(F)cc1)c1c(nns1)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(nc1c1snnc1C)Cn1cncn1
• InChI: InChI=1S/C15H13FN8S/c1-10-14(25-22-20-10)15-19-13(7-23-9-17-8-18-23)21-24(15)6-11-2-4-12(16)5-3-11/h2-5,8-9H,6-7H2,1H3
• InChIKey: ARNBEKVABVDJBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-fluorophenyl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl}-4-methyl-1,2,3-thiadiazole
• IUPAC传统名: 5-{2-[(4-fluorophenyl)methyl]-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl}-4-methyl-1,2,3-thiadiazole
• 别名: 5-[1-(4-fluorobenzyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,2,3-thiadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8032368
• LogD (pH = 7.4): 1.8034486
• Log P: 1.8034512
• 摩尔折射率: 124.9405 cm^3
• 极化性: 33.65108 Å^3
• 极化表面积: 87.2 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: 1.75
• LOG S: -3.29
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5