2-benzyl-4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 515381
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: c1(c(n(nc1C)C)Cl)C1c2c(nn(c2)Cc2ccccc2)NC(=O)C1
• Canonical SMILES: O=C1Nc2nn(cc2C(C1)c1c(C)nn(c1Cl)C)Cc1ccccc1
• InChI: InChI=1S/C18H18ClN5O/c1-11-16(17(19)23(2)21-11)13-8-15(25)20-18-14(13)10-24(22-18)9-12-6-4-3-5-7-12/h3-7,10,13H,8-9H2,1-2H3,(H,20,22,25)
• InChIKey: AGCJCJITEKQITG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.496548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5622408
• LogD (pH = 7.4): 2.5624816
• Log P: 2.5625181
• 摩尔折射率: 120.9598 cm^3
• 极化性: 36.334267 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.65
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3