2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}acetamide

• ChemBase编号: 768538
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: n1(nnnc1C)c1ccc(CC(=O)NCc2c(nns2)C(C)C)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1nnnc1C)NCc1snnc1C(C)C
• InChI: InChI=1S/C16H19N7OS/c1-10(2)16-14(25-22-19-16)9-17-15(24)8-12-4-6-13(7-5-12)23-11(3)18-20-21-23/h4-7,10H,8-9H2,1-3H3,(H,17,24)
• InChIKey: USUNDBKKFDAESD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.588053
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.008758
• LogD (pH = 7.4): 2.008759
• Log P: 2.008759
• 摩尔折射率: 97.9477 cm^3
• 极化性: 36.15775 Å^3
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.04
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 6