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

• ChemBase编号: 659096
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(Cc1ncccc1C)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)Cc1ncccc1C
• InChI: InChI=1S/C17H21N3O2/c1-10-7-6-8-18-14(10)9-20(5)17(22)15-11(2)16(13(4)21)19-12(15)3/h6-8,19H,9H2,1-5H3
• InChIKey: RHVQGJVZZCGQSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4660225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5864028
• LogD (pH = 7.4): 1.6426737
• Log P: 1.6434476
• 摩尔折射率: 87.1345 cm^3
• 极化性: 32.28437 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -0.96
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4