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

• ChemBase编号: 512065
• 分子式: C20H20N6S
• 平均质量: 376.478
• 单一同位素质量: 376.14701567
• SMILES: n1(c(nc(n1)CCc1ccccc1)Cc1sc(nn1)N)c1c(C)cccc1
• Canonical SMILES: Nc1nnc(s1)Cc1nc(nn1c1ccccc1C)CCc1ccccc1
• InChI: InChI=1S/C20H20N6S/c1-14-7-5-6-10-16(14)26-18(13-19-23-24-20(21)27-19)22-17(25-26)12-11-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H2,21,24)
• InChIKey: HZIHZWPRUIMRGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.605561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4074507
• LogD (pH = 7.4): 4.407507
• Log P: 4.4075074
• 摩尔折射率: 110.727 cm^3
• 极化性: 40.80369 Å^3
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.57
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 6