1-(5-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl)pyrrolidine

• ChemBase编号: 784540
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(nn2c(c1)CN(C(=O)c1ccc(OCC(=C)C)cc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H26N4O3/c1-16(2)15-29-19-7-5-17(6-8-19)21(27)25-11-12-26-18(14-25)13-20(23-26)22(28)24-9-3-4-10-24/h5-8,13H,1,3-4,9-12,14-15H2,2H3
• InChIKey: MNSKCWQKLWJCKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl)pyrrolidine
• IUPAC传统名: 1-(5-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl)pyrrolidine
• 别名: 5-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0786266
• LogD (pH = 7.4): 2.0786276
• Log P: 2.0786276
• 摩尔折射率: 122.303 cm^3
• 极化性: 41.651066 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.9
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5