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

• ChemBase编号: 838618
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c(cc(cc1)F)C)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(cc1C)F
• InChI: InChI=1S/C17H21FN4O/c1-12-7-15(18)4-3-14(12)10-21-5-6-22-17(11-21)8-16(20-22)9-19-13(2)23/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,19,23)
• InChIKey: GRALTYMFXIDYSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.074723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.01301888
• LogD (pH = 7.4): 1.3517449
• Log P: 1.4976622
• 摩尔折射率: 98.6778 cm^3
• 极化性: 32.97322 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.02
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4