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

• ChemBase编号: 709998
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(C(=O)N(Cc2c(n(nc2C)C)C)C(C)C)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: CC(N(C(=O)c1c(C)[nH]c(c1C)C(=O)C)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-10(2)23(9-16-12(4)21-22(8)14(16)6)19(25)17-11(3)18(15(7)24)20-13(17)5/h10,20H,9H2,1-8H3
• InChIKey: IBHHFBHFGGOLAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.455293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7963301
• LogD (pH = 7.4): 1.7983719
• Log P: 1.7984014
• 摩尔折射率: 112.5844 cm^3
• 极化性: 37.19919 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: 1.86
• LOG S: -3.3
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5