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

• ChemBase编号: 536673
• 分子式: C18H22ClFN4O
• 平均质量: 364.8448832
• 单一同位素质量: 364.14661724
• SMILES: n12c(cc(n1)CNC(=O)c1c(ccc(c1)F)Cl)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1cc(F)ccc1Cl)C
• InChI: InChI=1S/C18H22ClFN4O/c1-12(2)10-23-5-6-24-15(11-23)8-14(22-24)9-21-18(25)16-7-13(20)3-4-17(16)19/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,21,25)
• InChIKey: XHXKVFFNHXXOTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-fluoro-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}benzamide
• IUPAC传统名: 2-chloro-5-fluoro-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}benzamide
• 别名: 2-chloro-5-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: 12.824539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45456812
• LogD (pH = 7.4): 2.2228615
• Log P: 2.96229
• 摩尔折射率: 108.2435 cm^3
• 极化性: 36.594593 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: 2.31
• LOG S: -3.83
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5