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

• ChemBase编号: 466146
• 分子式: C14H16N8OS
• 平均质量: 344.39484
• 单一同位素质量: 344.11677817
• SMILES: c1(n(nnn1)C)SCCNc1nc(c2ccc(cc2)OC)cnn1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)NCCSc1nnnn1C
• InChI: InChI=1S/C14H16N8OS/c1-22-14(19-20-21-22)24-8-7-15-13-17-12(9-16-18-13)10-3-5-11(23-2)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,15,17,18)
• InChIKey: VKOCQGHDLVNFHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.597489
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.3307323
• LogD (pH = 7.4): 1.3309002
• Log P: 1.3309026
• 摩尔折射率: 107.9538 cm^3
• 极化性: 35.461185 Å^3
• 极化表面积: 103.53 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: 8
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.84
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 6