1-[2-(1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,3,4-tetrazole

• ChemBase编号: 627410
• 分子式: C16H19N11O
• 平均质量: 381.39516
• 单一同位素质量: 381.17740428
• SMILES: n1(nc(nc1CCn1nnnc1)C1CCOCC1)c1nn2c(nnc2C)cc1
• Canonical SMILES: Cc1nnc2n1nc(cc2)n1nc(nc1CCn1cnnn1)C1CCOCC1
• InChI: InChI=1S/C16H19N11O/c1-11-19-20-14-2-3-15(21-26(11)14)27-13(4-7-25-10-17-23-24-25)18-16(22-27)12-5-8-28-9-6-12/h2-3,10,12H,4-9H2,1H3
• InChIKey: GSRLJQQAEACHLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-[2-(2-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-5-(oxan-4-yl)-1,2,4-triazol-3-yl)ethyl]-1,2,3,4-tetrazole
• 别名: 3-methyl-6-{3-(tetrahydro-2H-pyran-4-yl)-5-[2-(1H-tetrazol-1-yl)ethyl]-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: 9
• 质子供体: 0
• LogD (pH = 5.5): 0.061573397
• LogD (pH = 7.4): 0.061913144
• Log P: 0.061917476
• 摩尔折射率: 125.7705 cm^3
• 极化性: 36.242596 Å^3
• 极化表面积: 126.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.83
• 极化表面积: 126.62 Å^2
• 可自由旋转的化学键: 5