5-({[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-1H-1,2,4-triazol-3-amine

• ChemBase编号: 598106
• 分子式: C14H16N8OS
• 平均质量: 344.39484
• 单一同位素质量: 344.11677817
• SMILES: c1(nc(on1)CSc1nc(n[nH]1)N)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Nc1n[nH]c(n1)SCc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C14H16N8OS/c1-7-11(9-2-3-16-4-8(9)5-17-7)12-18-10(23-22-12)6-24-14-19-13(15)20-21-14/h5,16H,2-4,6H2,1H3,(H3,15,19,20,21)
• InChIKey: BPLOMYZDISJBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-1H-1,2,4-triazol-3-amine
• IUPAC传统名: 5-({[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-1H-1,2,4-triazol-3-amine
• 别名: 5-({[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}thio)-1H-1,2,4-triazol-3-amine

理论计算性质

JChem

• Acid pKa: 11.464049
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.0734248
• LogD (pH = 7.4): -0.51302665
• Log P: 1.0328565
• 摩尔折射率: 104.9047 cm^3
• 极化性: 34.441883 Å^3
• 极化表面积: 131.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.08
• LOG S: -1.94
• 极化表面积: 131.43 Å^2
• 可自由旋转的化学键: 4