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

• ChemBase编号: 753585
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(n(nc(n1)C1COCC1)c1nn2c(nnc2C)cc1)c1c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)c1nc(nn1c1ccc2n(n1)c(C)nn2)C1CCOC1)C
• InChI: InChI=1S/C18H19N7O2/c1-10-8-14(11(2)27-10)18-19-17(13-6-7-26-9-13)23-25(18)16-5-4-15-21-20-12(3)24(15)22-16/h4-5,8,13H,6-7,9H2,1-3H3
• InChIKey: ASYRBFLHNCMLMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylfuran-3-yl)-1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(2,5-dimethylfuran-3-yl)-1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-3-(oxolan-3-yl)-1,2,4-triazole
• 别名: 6-[5-(2,5-dimethyl-3-furyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]-3-methyl[1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9350256
• LogD (pH = 7.4): 1.9352776
• Log P: 1.9352808
• 摩尔折射率: 122.8143 cm^3
• 极化性: 36.778183 Å^3
• 极化表面积: 96.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.44
• 极化表面积: 96.16 Å^2
• 可自由旋转的化学键: 3