3-(1H-imidazol-2-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}benzamide

• ChemBase编号: 583891
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(c(snn1)CNC(=O)c1cc(c2ncc[nH]2)ccc1)C(C)C
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)NCc1snnc1C(C)C
• InChI: InChI=1S/C16H17N5OS/c1-10(2)14-13(23-21-20-14)9-19-16(22)12-5-3-4-11(8-12)15-17-6-7-18-15/h3-8,10H,9H2,1-2H3,(H,17,18)(H,19,22)
• InChIKey: UMDZDKJHCXKKBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-2-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}benzamide
• IUPAC传统名: 3-(1H-imidazol-2-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]benzamide
• 别名: 3-(1H-imidazol-2-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.619276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1100187
• LogD (pH = 7.4): 2.7458925
• Log P: 2.7744048
• 摩尔折射率: 100.5771 cm^3
• 极化性: 34.05521 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 2.79
• LOG S: -3.97
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5