3-acetyl-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 826082
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C(=O)C)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C17H17N5O2/c1-12(23)15-8-16(20-19-15)17(24)21(2)10-13-9-18-22(11-13)14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3,(H,19,20)
• InChIKey: DXCSBOUPJKENDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Log P: 1.2492129
• 摩尔折射率: 91.4998 cm^3
• 极化性: 34.07983 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.8367763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2472348
• LogD (pH = 7.4): 1.1176972

Provided by Chembridge

• Log P: -0.47
• LOG S: -2.47
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1