2-(3-methylphenoxy)-1-[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one

• ChemBase编号: 493834
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(nn2c(c1)CN(C(=O)COc1cc(ccc1)C)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nn2c(c1)CN(CC2)C(=O)COc1cccc(c1)C
• InChI: InChI=1S/C21H27N5O3/c1-16-4-3-5-18(12-16)29-15-20(27)25-10-11-26-17(14-25)13-19(22-26)21(28)24-8-6-23(2)7-9-24/h3-5,12-13H,6-11,14-15H2,1-2H3
• InChIKey: FQCLURDRRFFPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenoxy)-1-[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one
• IUPAC传统名: 2-(3-methylphenoxy)-1-[2-(4-methylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• 别名: 5-[(3-methylphenoxy)acetyl]-2-[(4-methylpiperazin-1-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 16.515345
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.29781803
• LogD (pH = 7.4): 0.80823255
• Log P: 0.87916046
• 摩尔折射率: 121.237 cm^3
• 极化性: 41.72874 Å^3
• 极化表面积: 70.91 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.2
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4