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

• ChemBase编号: 817371
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(CCNC(=O)c2nn3c(c2)nccc3)cccc1OC
• InChI: InChI=1S/C17H18N4O3/c1-23-14-6-3-5-12(16(14)24-2)7-9-19-17(22)13-11-15-18-8-4-10-21(15)20-13/h3-6,8,10-11H,7,9H2,1-2H3,(H,19,22)
• InChIKey: IHCUBZDLUOINQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.918797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8109307
• LogD (pH = 7.4): 1.810931
• Log P: 1.8109311
• 摩尔折射率: 99.6707 cm^3
• 极化性: 33.568363 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.19
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6