N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-phenoxyfuran-2-carboxamide

• ChemBase编号: 536270
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(oc(cc1)Oc1ccccc1)C(=O)NCCc1n(ncc1)C
• Canonical SMILES: O=C(c1ccc(o1)Oc1ccccc1)NCCc1ccnn1C
• InChI: InChI=1S/C17H17N3O3/c1-20-13(10-12-19-20)9-11-18-17(21)15-7-8-16(23-15)22-14-5-3-2-4-6-14/h2-8,10,12H,9,11H2,1H3,(H,18,21)
• InChIKey: FTDUYWWQXGNYKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.863634
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8295624
• LogD (pH = 7.4): 1.8296794
• Log P: 1.829681
• 摩尔折射率: 96.177 cm^3
• 极化性: 32.22664 Å^3
• 极化表面积: 69.29 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: 2.24
• LOG S: -3.38
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 6