1-ethyl-2-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 337124
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c1(c(snn1)CNC(=O)c1cc(=O)n(cc1)CC)C(C)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C14H18N4O2S/c1-4-18-6-5-10(7-12(18)19)14(20)15-8-11-13(9(2)3)16-17-21-11/h5-7,9H,4,8H2,1-3H3,(H,15,20)
• InChIKey: UZGHHSRRALQNGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-oxopyridine-4-carboxamide
• 别名: 1-ethyl-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.592188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2696747
• LogD (pH = 7.4): 1.2696756
• Log P: 1.2696757
• 摩尔折射率: 82.8963 cm^3
• 极化性: 30.540106 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.24
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5