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

• ChemBase编号: 392487
• 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)C)F)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(cc1F)C
• InChI: InChI=1S/C17H21FN4O/c1-12-3-4-14(17(18)7-12)10-21-5-6-22-16(11-21)8-15(20-22)9-19-13(2)23/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,19,23)
• InChIKey: JVIJBBXBYZQPEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.78249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.091012135
• LogD (pH = 7.4): 1.3800998
• Log P: 1.4976622
• 摩尔折射率: 98.6778 cm^3
• 极化性: 32.972824 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