5-(2-chlorophenyl)-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 793709
• 分子式: C17H16ClN3O2
• 平均质量: 329.78084
• 单一同位素质量: 329.09310445
• SMILES: c1(oc(C(=O)NCCn2nc(cc2)C)cc1)c1c(Cl)cccc1
• Canonical SMILES: Cc1ccn(n1)CCNC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C17H16ClN3O2/c1-12-8-10-21(20-12)11-9-19-17(22)16-7-6-15(23-16)13-4-2-3-5-14(13)18/h2-8,10H,9,11H2,1H3,(H,19,22)
• InChIKey: ZQGXMNLSOJDKQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.455481
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6389751
• LogD (pH = 7.4): 2.6400177
• Log P: 2.640031
• 摩尔折射率: 99.8264 cm^3
• 极化性: 34.71139 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.36
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5