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

• ChemBase编号: 498883
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: n1c(n(nc1C)CCNC(=O)c1oc(c2c(Cl)cccc2)cc1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C17H17ClN4O2/c1-11-20-12(2)22(21-11)10-9-19-17(23)16-8-7-15(24-16)13-5-3-4-6-14(13)18/h3-8H,9-10H2,1-2H3,(H,19,23)
• InChIKey: UBXOKCOGNRKGAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.455462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3525856
• LogD (pH = 7.4): 2.3535006
• Log P: 2.3535123
• 摩尔折射率: 103.4741 cm^3
• 极化性: 35.60479 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: 2.24
• LOG S: -3.63
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5