N-[3-(2-methoxyphenoxy)propyl]-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 563904
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(C(=O)N(CCCOc3c(OC)cccc3)C)cnn1c(cc(n2)C)C
• Canonical SMILES: COc1ccccc1OCCCN(C(=O)c1cnn2c1nc(C)cc2C)C
• InChI: InChI=1S/C20H24N4O3/c1-14-12-15(2)24-19(22-14)16(13-21-24)20(25)23(3)10-7-11-27-18-9-6-5-8-17(18)26-4/h5-6,8-9,12-13H,7,10-11H2,1-4H3
• InChIKey: CRXSCOLHMDHAIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxyphenoxy)propyl]-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[3-(2-methoxyphenoxy)propyl]-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[3-(2-methoxyphenoxy)propyl]-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8282299
• LogD (pH = 7.4): 1.8282346
• Log P: 1.8282347
• 摩尔折射率: 114.2674 cm^3
• 极化性: 38.92696 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.54
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 7