3-[5-(2,3-dihydro-1H-inden-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 644152
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCN(C1Cc3c(C1)cccc3)C2
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O/c27-22(24-9-3-4-10-24)8-7-19-15-21-16-25(11-12-26(21)23-19)20-13-17-5-1-2-6-18(17)14-20/h1-2,5-6,15,20H,3-4,7-14,16H2
• InChIKey: AZDJYNLJPPQRQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,3-dihydro-1H-inden-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(2,3-dihydro-1H-inden-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-(2,3-dihydro-1H-inden-2-yl)-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-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): 0.37154913
• LogD (pH = 7.4): 1.9353371
• Log P: 2.2062087
• 摩尔折射率: 118.4014 cm^3
• 极化性: 40.97849 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.75
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4