N-(3-hydroxy-3-phenylpropyl)-N-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 622206
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)c1nn2c(c1)nccc2)CCC(c1ccccc1)O
• InChI: InChI=1S/C17H18N4O2/c1-20(11-8-15(22)13-6-3-2-4-7-13)17(23)14-12-16-18-9-5-10-21(16)19-14/h2-7,9-10,12,15,22H,8,11H2,1H3
• InChIKey: BBBORQKMAZSWEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4909129
• LogD (pH = 7.4): 1.4909133
• Log P: 1.4909133
• 摩尔折射率: 97.7139 cm^3
• 极化性: 32.811367 Å^3
• 极化表面积: 70.73 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: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.65
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 5