ethyl[(5-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]methylamine

• ChemBase编号: 320751
• 分子式: C20H25FN6
• 平均质量: 368.4511032
• 单一同位素质量: 368.21247305
• SMILES: n12c(cc(n1)CN(CC)C)CN(Cc1cn(nc1)c1cc(F)ccc1)CC2
• Canonical SMILES: CCN(Cc1nn2c(c1)CN(CC2)Cc1cnn(c1)c1cccc(c1)F)C
• InChI: InChI=1S/C20H25FN6/c1-3-24(2)14-18-10-20-15-25(7-8-26(20)23-18)12-16-11-22-27(13-16)19-6-4-5-17(21)9-19/h4-6,9-11,13H,3,7-8,12,14-15H2,1-2H3
• InChIKey: ILGDFDMEQLQBKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(5-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]methylamine
• IUPAC传统名: ethyl[(5-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]methylamine
• 别名: N-[(5-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.841115
• LogD (pH = 7.4): 1.9886733
• Log P: 2.423649
• 摩尔折射率: 117.3724 cm^3
• 极化性: 40.424347 Å^3
• 极化表面积: 42.12 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: 0
• Log P: 1.45
• LOG S: -2.12
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 6