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

• ChemBase编号: 645547
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c12c(nn(c2C)Cc2ccccc2)NC(=O)CC1c1c(nn(c1C)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1C)C1CC(=O)Nc2c1c(C)n(n2)Cc1ccccc1)C
• InChI: InChI=1S/C22H25N5O/c1-5-11-26-15(3)20(14(2)24-26)18-12-19(28)23-22-21(18)16(4)27(25-22)13-17-9-7-6-8-10-17/h5-10,18H,1,11-13H2,2-4H3,(H,23,25,28)
• InChIKey: HWPQLDNHJIESPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.503047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3718765
• LogD (pH = 7.4): 3.373778
• Log P: 3.3738353
• 摩尔折射率: 135.616 cm^3
• 极化性: 41.44961 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.08
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5