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

• ChemBase编号: 469344
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NCc1occc1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCc1ccco1
• InChI: InChI=1S/C17H17N3O4/c1-22-13-4-2-5-14(9-13)24-11-12-8-16(20-19-12)17(21)18-10-15-6-3-7-23-15/h2-9H,10-11H2,1H3,(H,18,21)(H,19,20)
• InChIKey: NXSIQGDHQQLZSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(2-furylmethyl)-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.35
• 极化表面积: 89.38 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.106523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8513418
• LogD (pH = 7.4): 1.8432033
• Log P: 1.8514479
• 摩尔折射率: 87.7685 cm^3
• 极化性: 32.949486 Å^3
• 极化表面积: 89.38 Å^2
• 可自由旋转的化学键: 7