[5-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol

• ChemBase编号: 773629
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c12n(ncc1CN1Cc3c(n(nc3CO)C)CC1)c(cc(n2)C)C
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1cnn2c1nc(C)cc2C)C
• InChI: InChI=1S/C17H22N6O/c1-11-6-12(2)23-17(19-11)13(7-18-23)8-22-5-4-16-14(9-22)15(10-24)20-21(16)3/h6-7,24H,4-5,8-10H2,1-3H3
• InChIKey: CHFUIYJHNAWCQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• IUPAC传统名: [5-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• 别名: {5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.013349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.898575
• LogD (pH = 7.4): 0.07370655
• Log P: 0.12294434
• 摩尔折射率: 115.1647 cm^3
• 极化性: 34.622005 Å^3
• 极化表面积: 71.48 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: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -1.41
• 极化表面积: 71.48 Å^2
• 可自由旋转的化学键: 3