1-(2-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-methoxyethan-1-one

• ChemBase编号: 836680
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: c12n(nc(c1)CN1CCN(C(=O)c3occc3)CC1)CCN(C2)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCn2c(C1)cc(n2)CN1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C19H25N5O4/c1-27-14-18(25)23-8-9-24-16(13-23)11-15(20-24)12-21-4-6-22(7-5-21)19(26)17-3-2-10-28-17/h2-3,10-11H,4-9,12-14H2,1H3
• InChIKey: YSCLENQFAAFETR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(2-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-methoxyethanone
• 别名: 2-{[4-(2-furoyl)-1-piperazinyl]methyl}-5-(methoxyacetyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 19.765045
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.95889115
• LogD (pH = 7.4): -0.84658206
• Log P: -0.8449447
• 摩尔折射率: 113.5404 cm^3
• 极化性: 38.74413 Å^3
• 极化表面积: 84.05 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: 6
• 质子供体: 0
• Log P: -1.2
• LOG S: -2.31
• 极化表面积: 84.05 Å^2
• 可自由旋转的化学键: 5