N,3-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide

• ChemBase编号: 640797
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(C(=O)c1c(cco1)C)C
• Canonical SMILES: CN(C(=O)c1occc1C)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C17H17N3O2/c1-12-8-9-22-16(12)17(21)20(2)11-14-10-18-19-15(14)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,18,19)
• InChIKey: DVZASGBPACWRAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N,3-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide
• 别名: N,3-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.470761
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9065256
• LogD (pH = 7.4): 2.9066377
• Log P: 2.906639
• 摩尔折射率: 85.4261 cm^3
• 极化性: 32.824085 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.62
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4