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

• ChemBase编号: 689525
• 分子式: C14H13N9O
• 平均质量: 323.31272
• 单一同位素质量: 323.12430608
• SMILES: n1(c(nc(n1)C1COCC1)c1n[nH]cc1)c1nn2c(nnc2)cc1
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)c1n[nH]cc1)c1ccc2n(n1)cnn2
• InChI: InChI=1S/C14H13N9O/c1-2-12(20-22-8-16-19-11(1)22)23-14(10-3-5-15-18-10)17-13(21-23)9-4-6-24-7-9/h1-3,5,8-9H,4,6-7H2,(H,15,18)
• InChIKey: BEIQGQQTZNKCIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.35636
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8985842
• LogD (pH = 7.4): 0.8986435
• Log P: 0.8986491
• 摩尔折射率: 108.8762 cm^3
• 极化性: 31.4628 Å^3
• 极化表面积: 111.7 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: 1
• Log P: -0.6
• LOG S: -2.35
• 极化表面积: 111.7 Å^2
• 可自由旋转的化学键: 3