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

• ChemBase编号: 856376
• 分子式: C16H17ClF2N4O
• 平均质量: 354.7821864
• 单一同位素质量: 354.1058953
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c(c(ccc1F)F)Cl)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1c(F)ccc(c1Cl)F
• InChI: InChI=1S/C16H17ClF2N4O/c1-10(24)20-7-11-6-12-8-22(4-5-23(12)21-11)9-13-14(18)2-3-15(19)16(13)17/h2-3,6H,4-5,7-9H2,1H3,(H,20,24)
• InChIKey: PKQCAOWZJVAVRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.136196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.555618
• LogD (pH = 7.4): 1.6603223
• Log P: 1.7309874
• 摩尔折射率: 98.6578 cm^3
• 极化性: 32.91779 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: 0.16
• LOG S: -3.23
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4