3-acetyl-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 558113
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NCC(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)CNC(=O)c1[nH]nc(c1)C(=O)C)C
• InChI: InChI=1S/C17H22N4O2/c1-11-5-7-13(8-6-11)16(21(3)4)10-18-17(23)15-9-14(12(2)22)19-20-15/h5-9,16H,10H2,1-4H3,(H,18,23)(H,19,20)
• InChIKey: DBTFMQINYMHXQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.056713
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56220984
• LogD (pH = 7.4): 0.9924755
• Log P: 1.0268543
• 摩尔折射率: 90.9719 cm^3
• 极化性: 33.973778 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 0.3
• LOG S: -3.06
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6