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

• ChemBase编号: 828897
• 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)c1ccc(cc1)F)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H23FN4O/c1-13(2)11-22-7-8-23-17(12-22)9-16(21-23)10-20-18(24)14-3-5-15(19)6-4-14/h3-6,9,13H,7-8,10-12H2,1-2H3,(H,20,24)
• InChIKey: ZAUKGYYGGKRRSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.559261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14947693
• LogD (pH = 7.4): 1.6188179
• Log P: 2.3582454
• 摩尔折射率: 103.4387 cm^3
• 极化性: 34.67353 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.84
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5