N-{[4-benzyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 700481
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1(c(nnc1CNC(=O)C1CC(OCC1)(C)C)SC)Cc1ccccc1
• Canonical SMILES: CSc1nnc(n1Cc1ccccc1)CNC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H26N4O2S/c1-19(2)11-15(9-10-25-19)17(24)20-12-16-21-22-18(26-3)23(16)13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,20,24)
• InChIKey: QAHPQTCHTVBCQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-benzyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-{[4-benzyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• 别名: N-{[4-benzyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.360535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2908514
• LogD (pH = 7.4): 2.2908788
• Log P: 2.2908795
• 摩尔折射率: 106.0224 cm^3
• 极化性: 40.280495 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 0.36
• LOG S: -3.66
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5