N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide

• ChemBase编号: 773525
• 分子式: C16H16N6O2S
• 平均质量: 356.40224
• 单一同位素质量: 356.10554478
• SMILES: n1c(n[nH]c1)SCC(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: O=C(CSc1n[nH]cn1)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C16H16N6O2S/c1-11-4-5-13(8-18-11)24-15-12(3-2-6-17-15)7-19-14(23)9-25-16-20-10-21-22-16/h2-6,8,10H,7,9H2,1H3,(H,19,23)(H,20,21,22)
• InChIKey: GETQJCMMLHJDQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• 别名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(1H-1,2,4-triazol-3-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 9.061952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8594311
• LogD (pH = 7.4): 0.98532325
• Log P: 0.99653935
• 摩尔折射率: 96.0201 cm^3
• 极化性: 35.997173 Å^3
• 极化表面积: 105.68 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: 6
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.34
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 7