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

• ChemBase编号: 625642
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: c1(c(oc(c1)C)C)C(=O)NCCc1ncnn1C
• Canonical SMILES: Cc1oc(c(c1)C(=O)NCCc1ncnn1C)C
• InChI: InChI=1S/C12H16N4O2/c1-8-6-10(9(2)18-8)12(17)13-5-4-11-14-7-15-16(11)3/h6-7H,4-5H2,1-3H3,(H,13,17)
• InChIKey: WTHSPWNCQJZOLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.600463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36282048
• LogD (pH = 7.4): 0.36292174
• Log P: 0.36292306
• 摩尔折射率: 79.5624 cm^3
• 极化性: 24.59077 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: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.45
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4