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

• ChemBase编号: 468315
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cn(nc1)c1ccc(cc1)F)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN6O/c1-14(27)21-10-17-8-19-13-24(6-7-25(19)23-17)11-15-9-22-26(12-15)18-4-2-16(20)3-5-18/h2-5,8-9,12H,6-7,10-11,13H2,1H3,(H,21,27)
• InChIKey: TYYYHKWWZOHOQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.984783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3467598
• LogD (pH = 7.4): 0.9499497
• Log P: 1.0700593
• 摩尔折射率: 111.9983 cm^3
• 极化性: 38.282974 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.92
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5