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

• ChemBase编号: 775324
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: n1(c(nnc1C)SCCNC(=O)C1OCCCC1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)C2CCCCO2)nnc1C
• InChI: InChI=1S/C13H22N4O2S/c1-3-17-10(2)15-16-13(17)20-9-7-14-12(18)11-6-4-5-8-19-11/h11H,3-9H2,1-2H3,(H,14,18)
• InChIKey: TZPPFDDHXZBLGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}oxane-2-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}oxane-2-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.912355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5602659
• LogD (pH = 7.4): 0.5607126
• Log P: 0.5607183
• 摩尔折射率: 81.4847 cm^3
• 极化性: 30.648304 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: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.79
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6