N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-3-methylfuran-2-carboxamide

• ChemBase编号: 778162
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: c1(ncnn1CC)C(NC(=O)c1c(cco1)C)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1occc1C)C
• InChI: InChI=1S/C12H16N4O2/c1-4-16-11(13-7-14-16)9(3)15-12(17)10-8(2)5-6-18-10/h5-7,9H,4H2,1-3H3,(H,15,17)
• InChIKey: WFWLVCOHBCGQLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-3-methylfuran-2-carboxamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methylfuran-2-carboxamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.509193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0857433
• LogD (pH = 7.4): 1.0857818
• Log P: 1.0857824
• 摩尔折射率: 78.7248 cm^3
• 极化性: 24.662907 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.67
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4