2-(phenylamino)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]butan-1-one

• ChemBase编号: 488188
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nn2c(c1)CN(C(=O)C(Nc1ccccc1)CC)CC2)C(=O)N1CCCC1
• Canonical SMILES: CCC(C(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1)Nc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-2-18(22-16-8-4-3-5-9-16)20(27)25-12-13-26-17(15-25)14-19(23-26)21(28)24-10-6-7-11-24/h3-5,8-9,14,18,22H,2,6-7,10-13,15H2,1H3
• InChIKey: SMPAEUMQBKEOFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylamino)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]butan-1-one
• IUPAC传统名: 2-(phenylamino)-1-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]butan-1-one
• 别名: N-(1-{[2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}propyl)aniline

理论计算性质

JChem

• Acid pKa: 16.418716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6456853
• LogD (pH = 7.4): 1.6461471
• Log P: 1.646153
• 摩尔折射率: 120.4352 cm^3
• 极化性: 40.730103 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.05
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5