3-methyl-6-(5-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1,2,4-oxadiazol-3-yl)pyridazine

• ChemBase编号: 351885
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: c1(c2c([nH]n1)CCN(C2)C)c1nc(no1)c1nnc(cc1)C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C14H15N7O/c1-8-3-4-11(18-16-8)13-15-14(22-20-13)12-9-7-21(2)6-5-10(9)17-19-12/h3-4H,5-7H2,1-2H3,(H,17,19)
• InChIKey: QTXBXDYPMJODGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-(5-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1,2,4-oxadiazol-3-yl)pyridazine
• IUPAC传统名: 3-methyl-6-(5-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1,2,4-oxadiazol-3-yl)pyridazine
• 别名: 5-methyl-3-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.203526
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4499412
• LogD (pH = 7.4): -0.7566122
• Log P: 0.50678957
• 摩尔折射率: 104.2683 cm^3
• 极化性: 30.919743 Å^3
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.31
• LOG S: -1.94
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 2