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

• ChemBase编号: 387338
• 分子式: C18H17N7S
• 平均质量: 363.43948
• 单一同位素质量: 363.12661458
• SMILES: n1c([nH]nc1C)SCCNc1nc(c2c3c(ccc2)cccc3)cnn1
• Canonical SMILES: Cc1n[nH]c(n1)SCCNc1nncc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C18H17N7S/c1-12-21-18(25-23-12)26-10-9-19-17-22-16(11-20-24-17)15-8-4-6-13-5-2-3-7-14(13)15/h2-8,11H,9-10H2,1H3,(H,19,22,24)(H,21,23,25)
• InChIKey: ZJEQTYFUSWKWGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.357572
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.147705
• LogD (pH = 7.4): 3.104311
• Log P: 3.1483934
• 摩尔折射率: 107.9501 cm^3
• 极化性: 41.312294 Å^3
• 极化表面积: 92.27 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: 5
• 质子供体: 2
• Log P: 3.96
• LOG S: -5.38
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 6