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

• ChemBase编号: 387287
• 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)c1cc(c(cc1)OC)F)CN(CC2)CC(C)C
• Canonical SMILES: COc1ccc(cc1F)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• InChI: InChI=1S/C19H25FN4O2/c1-13(2)11-23-6-7-24-16(12-23)9-15(22-24)10-21-19(25)14-4-5-18(26-3)17(20)8-14/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,21,25)
• InChIKey: NBEKUTPYNHWJQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.258533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3071482
• LogD (pH = 7.4): 1.4611466
• Log P: 2.200574
• 摩尔折射率: 109.9019 cm^3
• 极化性: 37.211006 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.3
• LOG S: -3.79
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6