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

• ChemBase编号: 827903
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C15H17N3O4/c1-10(20)11-3-2-4-13(7-11)22-9-12-8-14(18-17-12)15(21)16-5-6-19/h2-4,7-8,19H,5-6,9H2,1H3,(H,16,21)(H,17,18)
• InChIKey: ARTKFSMNPFYFQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.112018
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.09184016
• LogD (pH = 7.4): 0.08380293
• Log P: 0.09194498
• 摩尔折射率: 80.9969 cm^3
• 极化性: 30.187605 Å^3
• 极化表面积: 104.31 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: 3
• Log P: -0.78
• LOG S: -2.06
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 7