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

• ChemBase编号: 431929
• 分子式: C17H16ClN3O3
• 平均质量: 345.78024
• 单一同位素质量: 345.08801907
• SMILES: c1(oc(C(=O)NCc2n[nH]c(c2)COC)cc1)c1c(Cl)cccc1
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C17H16ClN3O3/c1-23-10-12-8-11(20-21-12)9-19-17(22)16-7-6-15(24-16)13-4-2-3-5-14(13)18/h2-8H,9-10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: PAFCTTXVSJAKCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7775345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1849484
• LogD (pH = 7.4): 2.1849687
• Log P: 2.1849868
• 摩尔折射率: 91.4649 cm^3
• 极化性: 35.492226 Å^3
• 极化表面积: 80.15 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: 2
• Log P: 2.43
• LOG S: -3.8
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 6