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

• ChemBase编号: 346629
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: n1(c(nnc1)CCNC(=O)c1c(cco1)C)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1occc1C
• InChI: InChI=1S/C12H16N4O2/c1-3-16-8-14-15-10(16)4-6-13-12(17)11-9(2)5-7-18-11/h5,7-8H,3-4,6H2,1-2H3,(H,13,17)
• InChIKey: PXEALMVVFXPKLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.554854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15728301
• LogD (pH = 7.4): 0.1574428
• Log P: 0.15744485
• 摩尔折射率: 68.9205 cm^3
• 极化性: 24.672527 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.51
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5