5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-phenyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 497002
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: n12c(cc(n1)c1ccccc1)[nH]c(cc2=O)Cn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cc(=O)n2c([nH]1)cc(n2)c1ccccc1
• InChI: InChI=1S/C18H17N5O/c1-12-8-13(2)22(20-12)11-15-9-18(24)23-17(19-15)10-16(21-23)14-6-4-3-5-7-14/h3-10,19H,11H2,1-2H3
• InChIKey: VKCXVSBGDFMOPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-phenyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-phenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 11.3185215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5417058
• LogD (pH = 7.4): 2.5443354
• Log P: 2.5444195
• 摩尔折射率: 105.3952 cm^3
• 极化性: 35.5986 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: 1.74
• LOG S: -3.01
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 3