4-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 401300
• 分子式: C13H12N6O
• 平均质量: 268.27398
• 单一同位素质量: 268.10725903
• SMILES: c12c(NC(=O)CC1c1cc3nnn(c3cc1)C)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C13H12N6O/c1-19-11-3-2-7(4-10(11)16-18-19)8-5-12(20)15-13-9(8)6-14-17-13/h2-4,6,8H,5H2,1H3,(H2,14,15,17,20)
• InChIKey: XKHWDLZTVMOVCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(1-methyl-1,2,3-benzotriazol-5-yl)-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.509425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2877781
• LogD (pH = 7.4): 1.2877636
• Log P: 1.2877959
• 摩尔折射率: 86.0465 cm^3
• 极化性: 27.927702 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -1.72
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 1