N-[2-(3-methoxy-4-propoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 473622
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCCc1cc(c(cc1)OCCC)OC
• Canonical SMILES: CCCOc1ccc(cc1OC)CCNC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C19H22N4O3/c1-3-11-26-16-6-5-14(12-17(16)25-2)7-9-21-19(24)15-13-18-20-8-4-10-23(18)22-15/h4-6,8,10,12-13H,3,7,9,11H2,1-2H3,(H,21,24)
• InChIKey: KTQNBMBXRWLPIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxy-4-propoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(3-methoxy-4-propoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[2-(3-methoxy-4-propoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9188175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6902611
• LogD (pH = 7.4): 2.6902614
• Log P: 2.6902614
• 摩尔折射率: 108.9433 cm^3
• 极化性: 37.240185 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 8