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

• ChemBase编号: 831569
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1oc(c3c(F)cccc3)cc1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(o1)c1ccccc1F
• InChI: InChI=1S/C20H21FN4O2/c1-14(26)22-11-15-10-16-12-24(8-9-25(16)23-15)13-17-6-7-20(27-17)18-4-2-3-5-19(18)21/h2-7,10H,8-9,11-13H2,1H3,(H,22,26)
• InChIKey: ALHKAPOSBNPOFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.940953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8448293
• LogD (pH = 7.4): 1.5859562
• Log P: 1.6117139
• 摩尔折射率: 111.0412 cm^3
• 极化性: 39.0146 Å^3
• 极化表面积: 63.3 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: 1.3
• LOG S: -3.0
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5