5-(4-cyclohexylphenyl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,2,4-triazin-3-amine

• ChemBase编号: 752023
• 分子式: C20H24N6S2
• 平均质量: 412.57476
• 单一同位素质量: 412.1503868
• SMILES: s1c(nnc1C)SCCNc1nc(c2ccc(cc2)C2CCCCC2)cnn1
• Canonical SMILES: Cc1nnc(s1)SCCNc1nncc(n1)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C20H24N6S2/c1-14-24-26-20(28-14)27-12-11-21-19-23-18(13-22-25-19)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-10,13,15H,2-6,11-12H2,1H3,(H,21,23,25)
• InChIKey: GHUGTFBLQGINPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclohexylphenyl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-cyclohexylphenyl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,2,4-triazin-3-amine
• 别名: 5-(4-cyclohexylphenyl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.595797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.122056
• LogD (pH = 7.4): 4.1222057
• Log P: 4.122208
• 摩尔折射率: 119.9775 cm^3
• 极化性: 45.01674 Å^3
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.84
• LOG S: -7.49
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 7