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

• ChemBase编号: 666793
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: c1(oc(C(=O)NCc2n(cnn2)CCC)cc1)c1c(Cl)cccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C17H17ClN4O2/c1-2-9-22-11-20-21-16(22)10-19-17(23)15-8-7-14(24-15)12-5-3-4-6-13(12)18/h3-8,11H,2,9-10H2,1H3,(H,19,23)
• InChIKey: CHICIOACRVERMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1006858
• LogD (pH = 7.4): 2.1008027
• Log P: 2.1008043
• 摩尔折射率: 93.5224 cm^3
• 极化性: 35.688572 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.17
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6