5-(3-acetylphenoxymethyl)-N-(3-hydroxy-2,2-dimethylpropyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 452468
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)(C)C
• InChI: InChI=1S/C18H23N3O4/c1-12(23)13-5-4-6-15(7-13)25-9-14-8-16(21-20-14)17(24)19-10-18(2,3)11-22/h4-8,22H,9-11H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: SUNNDTKJWFUXNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.113758
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1234754
• LogD (pH = 7.4): 1.11547
• Log P: 1.1235799
• 摩尔折射率: 94.6216 cm^3
• 极化性: 35.68431 Å^3
• 极化表面积: 104.31 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: 3
• Log P: -0.01
• LOG S: -3.02
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 8