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

• ChemBase编号: 717745
• 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(Cc1c(ccc(c1)F)OC)CC2
• Canonical SMILES: COc1ccc(cc1CN1CCn2c(C1)cc(n2)CNC(=O)C)F
• InChI: InChI=1S/C17H21FN4O2/c1-12(23)19-9-15-8-16-11-21(5-6-22(16)20-15)10-13-7-14(18)3-4-17(13)24-2/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,19,23)
• InChIKey: OXSABBWFJYKIGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.822007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60700864
• LogD (pH = 7.4): 0.82298654
• Log P: 0.82656956
• 摩尔折射率: 100.0998 cm^3
• 极化性: 33.752155 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: -0.23
• LOG S: -2.74
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5