5-cyclobutyl-3-(cyclopropylmethyl)-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H-1,2,4-triazole

• ChemBase编号: 422480
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: n1(c2nn3c(nnc3)cc2)c(nc(n1)CC1CC1)C1CCC1
• Canonical SMILES: C1CC(C1)c1nc(nn1c1ccc2n(n1)cnn2)CC1CC1
• InChI: InChI=1S/C15H17N7/c1-2-11(3-1)15-17-12(8-10-4-5-10)19-22(15)14-7-6-13-18-16-9-21(13)20-14/h6-7,9-11H,1-5,8H2
• InChIKey: NPOGWALLLIKDEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-3-(cyclopropylmethyl)-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H-1,2,4-triazole
• IUPAC传统名: 5-cyclobutyl-3-(cyclopropylmethyl)-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1,2,4-triazole
• 别名: 6-[5-cyclobutyl-3-(cyclopropylmethyl)-1H-1,2,4-triazol-1-yl][1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3730762
• LogD (pH = 7.4): 2.3732438
• Log P: 2.373246
• 摩尔折射率: 94.8787 cm^3
• 极化性: 30.18874 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: 1.37
• LOG S: -2.52
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 4