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

• ChemBase编号: 789471
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(c(cc1)OC)F)CC2
• Canonical SMILES: COc1ccc(cc1F)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C17H21FN4O2/c1-12(23)19-9-14-8-15-11-21(5-6-22(15)20-14)10-13-3-4-17(24-2)16(18)7-13/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,19,23)
• InChIKey: RXJKKCNVCVCKPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.036304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61332095
• LogD (pH = 7.4): 0.70049316
• Log P: 0.82656956
• 摩尔折射率: 100.0998 cm^3
• 极化性: 33.752426 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: -0.35
• LOG S: -2.63
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5