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

• ChemBase编号: 465649
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c(c(c(cc1)C)F)C)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C18H23FN4O/c1-12-4-5-15(13(2)18(12)19)10-22-6-7-23-17(11-22)8-16(21-23)9-20-14(3)24/h4-5,8H,6-7,9-11H2,1-3H3,(H,20,24)
• InChIKey: GZJVUXZCDKBMGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.088255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5465043
• LogD (pH = 7.4): 1.8783576
• Log P: 2.0110836
• 摩尔折射率: 103.719 cm^3
• 极化性: 34.73687 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: 0.7
• LOG S: -2.21
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4