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

• ChemBase编号: 821434
• 分子式: C16H19N7S
• 平均质量: 341.43396
• 单一同位素质量: 341.14226464
• SMILES: n12c(sc(n1)c1c3c(n(nc3)C(C)C)nc(c1)C)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)c1cc(C)nc2c1cnn2C(C)C
• InChI: InChI=1S/C16H19N7S/c1-5-6-13-19-20-16-23(13)21-15(24-16)11-7-10(4)18-14-12(11)8-17-22(14)9(2)3/h7-9H,5-6H2,1-4H3
• InChIKey: ZZXPPWFCDNOZRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6164505
• LogD (pH = 7.4): 2.6164656
• Log P: 2.6164658
• 摩尔折射率: 137.3812 cm^3
• 极化性: 35.935062 Å^3
• 极化表面积: 73.79 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: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -5.75
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 4