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

• ChemBase编号: 598685
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)Cc1snnc1C
• InChI: InChI=1S/C14H18N4O2S/c1-7-12(9(3)15-13(7)10(4)19)14(20)18(5)6-11-8(2)16-17-21-11/h15H,6H2,1-5H3
• InChIKey: XLZREFXZFFHCRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.467204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1187731
• LogD (pH = 7.4): 1.1187707
• Log P: 1.118774
• 摩尔折射率: 83.446 cm^3
• 极化性: 30.18459 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.95
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4