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

• ChemBase编号: 399956
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C17H21N3O3/c1-11(2)9-18-17(22)16-8-14(19-20-16)10-23-15-6-4-5-13(7-15)12(3)21/h4-8,11H,9-10H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: ULFFIJJIMTXOPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.114123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0262458
• LogD (pH = 7.4): 2.0182471
• Log P: 2.0263503
• 摩尔折射率: 88.4488 cm^3
• 极化性: 33.20266 Å^3
• 极化表面积: 84.08 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: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.46
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 7