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

• ChemBase编号: 850544
• 分子式: C16H15ClN4O2
• 平均质量: 330.7689
• 单一同位素质量: 330.08835342
• SMILES: c1(oc(C(=O)NCCc2ncnn2C)cc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)NCCc1ncnn1C
• InChI: InChI=1S/C16H15ClN4O2/c1-21-15(19-10-20-21)8-9-18-16(22)14-7-6-13(23-14)11-4-2-3-5-12(11)17/h2-7,10H,8-9H2,1H3,(H,18,22)
• InChIKey: MVXQUIAYUCGOMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.472117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0549703
• LogD (pH = 7.4): 2.0550714
• Log P: 2.0550728
• 摩尔折射率: 98.959 cm^3
• 极化性: 33.84435 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: 1.98
• LOG S: -3.3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5