3-{5-cyclopentyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 652087
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c12n(nc(c1)CCC(=O)N1CCN(CC1)C)CCN(C2)C1CCCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCc1nn2c(c1)CN(CC2)C1CCCC1
• InChI: InChI=1S/C19H31N5O/c1-21-8-10-22(11-9-21)19(25)7-6-16-14-18-15-23(12-13-24(18)20-16)17-4-2-3-5-17/h14,17H,2-13,15H2,1H3
• InChIKey: PQPRJHIAXAHABI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-cyclopentyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-cyclopentyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 5-cyclopentyl-2-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-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): -2.9288592
• LogD (pH = 7.4): 0.19837494
• Log P: 0.8894427
• 摩尔折射率: 110.9763 cm^3
• 极化性: 38.591087 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.45
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4