1-{2-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethan-1-one

• ChemBase编号: 424709
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N1C(c2c(C)cccc2)CCC1
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C20H24N4O2/c1-14-6-3-4-7-17(14)19-8-5-9-23(19)20(26)18-12-16-13-22(15(2)25)10-11-24(16)21-18/h3-4,6-7,12,19H,5,8-11,13H2,1-2H3
• InChIKey: WZBCEASRQITMQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethan-1-one
• IUPAC传统名: 1-{2-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethanone
• 别名: 5-acetyl-2-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7051741
• LogD (pH = 7.4): 1.7051749
• Log P: 1.7051749
• 摩尔折射率: 111.0486 cm^3
• 极化性: 37.663612 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.74
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2