5-(hydroxymethyl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}furan-2-carboxamide

• ChemBase编号: 364677
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c1(oc(cc1)CO)C(=O)NCc1c(n2nccc2)cccc1
• Canonical SMILES: OCc1ccc(o1)C(=O)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C16H15N3O3/c20-11-13-6-7-15(22-13)16(21)17-10-12-4-1-2-5-14(12)19-9-3-8-18-19/h1-9,20H,10-11H2,(H,17,21)
• InChIKey: ZNVPMRDPZFJQTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.0707507
• Log P: 1.0707518
• 摩尔折射率: 82.0917 cm^3
• 极化性: 31.007622 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.422362
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.070695

Provided by Chembridge

• Log P: 0.92
• LOG S: -2.15
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2