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

• ChemBase编号: 348036
• 分子式: C13H18N6S
• 平均质量: 290.38722
• 单一同位素质量: 290.13136561
• SMILES: n12c(sc(c3n(nc(c3)C(C)C)C)n1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C13H18N6S/c1-5-6-11-14-15-13-19(11)17-12(20-13)10-7-9(8(2)3)16-18(10)4/h7-8H,5-6H2,1-4H3
• InChIKey: GFCFKGIOKCSUMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.837864
• LogD (pH = 7.4): 2.8379376
• Log P: 2.8379385
• 摩尔折射率: 123.1693 cm^3
• 极化性: 29.99698 Å^3
• 极化表面积: 60.9 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.56
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 4