5-methyl-1-(4-{[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl}phenyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 676162
• 分子式: C15H16N8S
• 平均质量: 340.40614
• 单一同位素质量: 340.12186355
• SMILES: n12c(sc(n2)Cc2ccc(n3nnnc3C)cc2)nnc1C(C)C
• Canonical SMILES: CC(c1nnc2n1nc(s2)Cc1ccc(cc1)n1nnnc1C)C
• InChI: InChI=1S/C15H16N8S/c1-9(2)14-17-18-15-23(14)19-13(24-15)8-11-4-6-12(7-5-11)22-10(3)16-20-21-22/h4-7,9H,8H2,1-3H3
• InChIKey: VRAPRMQGBOEZTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-{[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl}phenyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-[4-({3-isopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)phenyl]-5-methyl-1,2,3,4-tetrazole
• 别名: 3-isopropyl-6-[4-(5-methyl-1H-tetrazol-1-yl)benzyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3067234
• LogD (pH = 7.4): 2.306726
• Log P: 2.306726
• 摩尔折射率: 116.0056 cm^3
• 极化性: 34.161095 Å^3
• 极化表面积: 86.68 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: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.49
• 极化表面积: 86.68 Å^2
• 可自由旋转的化学键: 4