3-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1,5-dimethyl-1H-indazole

• ChemBase编号: 436966
• 分子式: C15H14N6S
• 平均质量: 310.37686
• 单一同位素质量: 310.10006548
• SMILES: n12c(sc(c3nn(c4c3cc(cc4)C)C)n1)nnc2C1CC1
• Canonical SMILES: Cc1ccc2c(c1)c(nn2C)c1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C15H14N6S/c1-8-3-6-11-10(7-8)12(18-20(11)2)14-19-21-13(9-4-5-9)16-17-15(21)22-14/h3,6-7,9H,4-5H2,1-2H3
• InChIKey: MJHHQUGFGSYNFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1,5-dimethyl-1H-indazole
• IUPAC传统名: 3-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1,5-dimethylindazole
• 别名: 3-(3-cyclopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,5-dimethyl-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.095884
• LogD (pH = 7.4): 3.0958865
• Log P: 3.0958865
• 摩尔折射率: 128.6671 cm^3
• 极化性: 33.08349 Å^3
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.64
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 2