N-[(5-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

• ChemBase编号: 327555
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: n12c(cc(n1)CNC(=O)C)CN(CC1(c3ccc(cc3)F)COCC1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)CC1(COCC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O2/c1-15(26)22-11-18-10-19-12-24(7-8-25(19)23-18)13-20(6-9-27-14-20)16-2-4-17(21)5-3-16/h2-5,10H,6-9,11-14H2,1H3,(H,22,26)
• InChIKey: HRHPDXKCFPMNAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC传统名: N-[(5-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• 别名: N-[(5-{[3-(4-fluorophenyl)tetrahydrofuran-3-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.146809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83526534
• LogD (pH = 7.4): 0.67661124
• Log P: 0.90469813
• 摩尔折射率: 112.0556 cm^3
• 极化性: 38.475792 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.34
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5