5-{[1-(2,5-dimethylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-1,3,4-thiadiazol-2-amine

• ChemBase编号: 336878
• 分子式: C14H16N6S
• 平均质量: 300.38204
• 单一同位素质量: 300.11571554
• SMILES: n1(c(nc(n1)C)Cc1sc(nn1)N)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(nc1Cc1nnc(s1)N)C)C
• InChI: InChI=1S/C14H16N6S/c1-8-4-5-9(2)11(6-8)20-12(16-10(3)19-20)7-13-17-18-14(15)21-13/h4-6H,7H2,1-3H3,(H2,15,18)
• InChIKey: SOPIZGJCPYOMMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(2,5-dimethylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-1,3,4-thiadiazol-2-amine
• IUPAC传统名: 5-{[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl}-1,3,4-thiadiazol-2-amine
• 别名: 5-{[1-(2,5-dimethylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.605612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6808898
• LogD (pH = 7.4): 2.680957
• Log P: 2.680958
• 摩尔折射率: 86.4453 cm^3
• 极化性: 31.223833 Å^3
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.54
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 3