2-methyl-3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-6H,7H-pyrazolo[1,5-d][1,2,4]triazin-7-one

• ChemBase编号: 414768
• 分子式: C14H12N6O
• 平均质量: 280.28468
• 单一同位素质量: 280.10725903
• SMILES: n12c(c(c(n1)C)c1c3c(n(cc3)C)ncc1)cn[nH]c2=O
• Canonical SMILES: Cc1nn2c(c1c1ccnc3c1ccn3C)cn[nH]c2=O
• InChI: InChI=1S/C14H12N6O/c1-8-12(11-7-16-17-14(21)20(11)18-8)9-3-5-15-13-10(9)4-6-19(13)2/h3-7H,1-2H3,(H,17,21)
• InChIKey: QMJGSYUEBDXZHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-6H,7H-pyrazolo[1,5-d][1,2,4]triazin-7-one
• IUPAC传统名: 2-methyl-3-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-6H-pyrazolo[1,5-d][1,2,4]triazin-7-one
• 别名: 2-methyl-3-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazolo[1,5-d][1,2,4]triazin-7(6H)-one

理论计算性质

JChem

• Acid pKa: 13.080196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95904
• LogD (pH = 7.4): 0.96234405
• Log P: 0.9623872
• 摩尔折射率: 78.1176 cm^3
• 极化性: 30.128029 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.4
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 1