2-[methyl({5-[5-(trifluoromethyl)pyridin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amino]ethan-1-ol

• ChemBase编号: 314850
• 分子式: C16H20F3N5O
• 平均质量: 355.3581096
• 单一同位素质量: 355.16199495
• SMILES: c12n(nc(c1)CN(CCO)C)CCN(c1ncc(C(F)(F)F)cc1)C2
• Canonical SMILES: OCCN(Cc1nn2c(c1)CN(CC2)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C16H20F3N5O/c1-22(6-7-25)10-13-8-14-11-23(4-5-24(14)21-13)15-3-2-12(9-20-15)16(17,18)19/h2-3,8-9,25H,4-7,10-11H2,1H3
• InChIKey: WPSKXKAAHNNUFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({5-[5-(trifluoromethyl)pyridin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({5-[5-(trifluoromethyl)pyridin-2-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amino]ethanol
• 别名: 2-[methyl({5-[5-(trifluoromethyl)-2-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.59309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07307844
• LogD (pH = 7.4): 1.4312439
• Log P: 1.5694993
• 摩尔折射率: 100.3542 cm^3
• 极化性: 32.338078 Å^3
• 极化表面积: 57.42 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: 1
• Log P: 1.51
• LOG S: -2.07
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6