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

• ChemBase编号: 521596
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NCc1occc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(=O)C)NCc1ccco1
• InChI: InChI=1S/C18H17N3O4/c1-12(22)13-4-2-5-15(8-13)25-11-14-9-17(21-20-14)18(23)19-10-16-6-3-7-24-16/h2-9H,10-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: VEBVVJYHXWYKJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1065235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5666606
• LogD (pH = 7.4): 1.5585221
• Log P: 1.5667667
• 摩尔折射率: 91.7081 cm^3
• 极化性: 34.16532 Å^3
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.69
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 7