3-acetyl-N-[3-hydroxy-1-(4-methylphenyl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 329943
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NC(c1ccc(cc1)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C16H19N3O3/c1-10-3-5-12(6-4-10)13(7-8-20)17-16(22)15-9-14(11(2)21)18-19-15/h3-6,9,13,20H,7-8H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: KYXCYKCOKASRLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-[3-hydroxy-1-(4-methylphenyl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-[3-hydroxy-1-(4-methylphenyl)propyl]-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-[3-hydroxy-1-(4-methylphenyl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.858802
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8809138
• LogD (pH = 7.4): 0.75684893
• Log P: 0.88276446
• 摩尔折射率: 84.1105 cm^3
• 极化性: 31.246529 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.05
• LOG S: -2.75
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 6