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

• ChemBase编号: 572482
• 分子式: C16H18ClFN4O
• 平均质量: 336.7917232
• 单一同位素质量: 336.11531712
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c(c(Cl)ccc1)F)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1cccc(c1F)Cl
• InChI: InChI=1S/C16H18ClFN4O/c1-11(23)19-8-13-7-14-10-21(5-6-22(14)20-13)9-12-3-2-4-15(17)16(12)18/h2-4,7H,5-6,8-10H2,1H3,(H,19,23)
• InChIKey: PMTXWLZYFIVIQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.49
• LOG S: -2.07
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 98.4414 cm^3
• 极化性: 33.150524 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
• Acid pKa: 14.6526165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27721715
• LogD (pH = 7.4): 1.4925692
• Log P: 1.5882854