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

• ChemBase编号: 455793
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(C(=O)N(C(C)C)CCO)n[nH]c(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: OCCN(C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)C(C)C
• InChI: InChI=1S/C18H23N3O4/c1-12(2)21(7-8-22)18(24)17-10-15(19-20-17)11-25-16-6-4-5-14(9-16)13(3)23/h4-6,9-10,12,22H,7-8,11H2,1-3H3,(H,19,20)
• InChIKey: AFMBKFQURWCEHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.077931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0889916
• LogD (pH = 7.4): 1.0881156
• Log P: 1.089004
• 摩尔折射率: 95.061 cm^3
• 极化性: 35.684258 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.91
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 8