N-(4-pentanamidophenyl)-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 366706
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(c(nns1)C(C)C)C(=O)Nc1ccc(NC(=O)CCCC)cc1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)NC(=O)c1snnc1C(C)C
• InChI: InChI=1S/C17H22N4O2S/c1-4-5-6-14(22)18-12-7-9-13(10-8-12)19-17(23)16-15(11(2)3)20-21-24-16/h7-11H,4-6H2,1-3H3,(H,18,22)(H,19,23)
• InChIKey: WKGSDIGDWZCPRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-pentanamidophenyl)-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-isopropyl-N-(4-pentanamidophenyl)-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-isopropyl-N-[4-(pentanoylamino)phenyl]-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.76597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9885812
• LogD (pH = 7.4): 3.988406
• Log P: 3.9885836
• 摩尔折射率: 98.1584 cm^3
• 极化性: 35.763706 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.81
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7