5-(3-acetylphenoxymethyl)-N-(3,3-dimethylbutyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 316699
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NCCC(C)(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(=O)C)NCCC(C)(C)C
• InChI: InChI=1S/C19H25N3O3/c1-13(23)14-6-5-7-16(10-14)25-12-15-11-17(22-21-15)18(24)20-9-8-19(2,3)4/h5-7,10-11H,8-9,12H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: JGTAPSDLKFUHSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.114373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.692908
• LogD (pH = 7.4): 2.6849139
• Log P: 2.6930122
• 摩尔折射率: 97.6019 cm^3
• 极化性: 36.877876 Å^3
• 极化表面积: 84.08 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.41
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 8