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

• ChemBase编号: 710089
• 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)Cl)F)CC2
• Canonical SMILES: CC(=O)NCc1cc2n(n1)CCN(C2)Cc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C16H17ClF2N4O/c1-10(24)20-7-11-6-12-8-22(4-5-23(12)21-11)9-13-15(18)3-2-14(17)16(13)19/h2-3,6H,4-5,7-9H2,1H3,(H,20,24)
• InChIKey: MUYNBHDCSDKRCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.199707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59486264
• LogD (pH = 7.4): 1.6664269
• Log P: 1.7309874
• 摩尔折射率: 98.6578 cm^3
• 极化性: 32.907158 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: 0.53
• LOG S: -2.24
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4