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

• ChemBase编号: 395138
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CC(c1scc(n1)CN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C17H23N3O2S/c1-9(2)16-19-13(8-23-16)7-20(6)17(22)14-10(3)15(12(5)21)18-11(14)4/h8-9,18H,7H2,1-6H3
• InChIKey: MBOWDWKLROQSSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.465988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3724842
• LogD (pH = 7.4): 2.3730676
• Log P: 2.3730783
• 摩尔折射率: 93.1007 cm^3
• 极化性: 34.66157 Å^3
• 极化表面积: 66.06 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: 1.83
• LOG S: -3.19
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5