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

• ChemBase编号: 554088
• 分子式: C17H20F2N4O
• 平均质量: 334.3637064
• 单一同位素质量: 334.16051772
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c(c(c(cc1)C)F)F)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C17H20F2N4O/c1-11-3-4-13(17(19)16(11)18)9-22-5-6-23-15(10-22)7-14(21-23)8-20-12(2)24/h3-4,7H,5-6,8-10H2,1-2H3,(H,20,24)
• InChIKey: CMLGRHGOZDYTQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.623876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35121676
• LogD (pH = 7.4): 1.5491422
• Log P: 1.6403642
• 摩尔折射率: 98.8942 cm^3
• 极化性: 32.696438 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: 0.2
• LOG S: -3.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4