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

• ChemBase编号: 777826
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: n12c(cc(n1)CNC(=O)C(c1ccc(cc1)F)O)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)C(c1ccc(cc1)F)O)C
• InChI: InChI=1S/C19H25FN4O2/c1-13(2)11-23-7-8-24-17(12-23)9-16(22-24)10-21-19(26)18(25)14-3-5-15(20)6-4-14/h3-6,9,13,18,25H,7-8,10-12H2,1-2H3,(H,21,26)
• InChIKey: DTFJWSMULJMFCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.131915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8844714
• LogD (pH = 7.4): 0.88381386
• Log P: 1.6232523
• 摩尔折射率: 108.8283 cm^3
• 极化性: 37.361973 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.96
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6