N-[1-(3-methoxyphenyl)ethyl]-N-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 446564
• 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(C(c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)c1nn2c(c1)nccc2)C)C
• InChI: InChI=1S/C17H18N4O2/c1-12(13-6-4-7-14(10-13)23-3)20(2)17(22)15-11-16-18-8-5-9-21(16)19-15/h4-12H,1-3H3
• InChIKey: MAIYGNFEPDJQKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3201919
• LogD (pH = 7.4): 2.3201923
• Log P: 2.3201923
• 摩尔折射率: 97.768 cm^3
• 极化性: 32.8679 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.95
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4