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

• ChemBase编号: 748699
• 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(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-13-18(14(2)22-19(13)15(3)25)20(26)23(4)11-16-10-21-24(12-16)17-8-6-5-7-9-17/h5-10,12,22H,11H2,1-4H3
• InChIKey: DTCUGSLATRXECT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.468722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3520138
• LogD (pH = 7.4): 2.3520417
• Log P: 2.3520453
• 摩尔折射率: 103.1341 cm^3
• 极化性: 38.489494 Å^3
• 极化表面积: 70.99 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: 1
• Log P: 1.96
• LOG S: -3.43
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5