5-acetyl-N,2,4-trimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 582161
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(Cc1c(n[nH]c1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-12-17(13(2)22-18(12)14(3)25)20(26)24(4)11-16-10-21-23-19(16)15-8-6-5-7-9-15/h5-10,22H,11H2,1-4H3,(H,21,23)
• InChIKey: XPKGCBHWXWZZDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.464384
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6033728
• LogD (pH = 7.4): 2.6034818
• Log P: 2.6034865
• 摩尔折射率: 103.224 cm^3
• 极化性: 39.170666 Å^3
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.52
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 5