3-{5-benzoyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase编号: 847613
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12n(nc(c1)CCC(=O)NCCN(C)C)CCN(C(=O)c1ccccc1)C2
• Canonical SMILES: CN(CCNC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccccc1)C
• InChI: InChI=1S/C20H27N5O2/c1-23(2)11-10-21-19(26)9-8-17-14-18-15-24(12-13-25(18)22-17)20(27)16-6-4-3-5-7-16/h3-7,14H,8-13,15H2,1-2H3,(H,21,26)
• InChIKey: BNMDVDWPLMKGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-benzoyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC传统名: 3-{5-benzoyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-[2-(dimethylamino)ethyl]propanamide
• 别名: 3-(5-benzoyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-N-[2-(dimethylamino)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.433031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3245385
• LogD (pH = 7.4): -0.5759973
• Log P: 0.5636585
• 摩尔折射率: 116.5771 cm^3
• 极化性: 39.983524 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.33
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7