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

• ChemBase编号: 849583
• 分子式: C17H20F2N4O2
• 平均质量: 350.3631064
• 单一同位素质量: 350.15543234
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c(cc(cc1F)OC)F)CC2
• Canonical SMILES: COc1cc(F)c(c(c1)F)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C17H20F2N4O2/c1-11(24)20-8-12-5-13-9-22(3-4-23(13)21-12)10-15-16(18)6-14(25-2)7-17(15)19/h5-7H,3-4,8-10H2,1-2H3,(H,20,24)
• InChIKey: XJLMKEIMDAANOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.229614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21118926
• LogD (pH = 7.4): 0.8977794
• Log P: 0.9692715
• 摩尔折射率: 100.3162 cm^3
• 极化性: 33.495354 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.97
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5