N-(furan-3-ylmethyl)-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 508829
• 分子式: C15H13N3O3
• 平均质量: 283.28202
• 单一同位素质量: 283.09569129
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1cocc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)NCc1ccoc1
• InChI: InChI=1S/C15H13N3O3/c19-14-4-2-1-3-11(14)12-7-13(18-17-12)15(20)16-8-10-5-6-21-9-10/h1-7,9,19H,8H2,(H,16,20)(H,17,18)
• InChIKey: ZJPZZZQFJAICNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-(3-furylmethyl)-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.814457
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.865759
• LogD (pH = 7.4): 1.8497273
• Log P: 1.8659763
• 摩尔折射率: 77.4691 cm^3
• 极化性: 29.831377 Å^3
• 极化表面积: 91.15 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: 4
• 质子供体: 3
• Log P: 0.55
• LOG S: -1.16
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 4