3-{5-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 590098
• 分子式: C17H17F4N3O3
• 平均质量: 387.3287928
• 单一同位素质量: 387.1206043
• SMILES: c1(c(c(c(c(c1F)F)OC)F)F)CN1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)CN1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C17H17F4N3O3/c1-27-17-15(20)13(18)11(14(19)16(17)21)8-23-4-5-24-10(7-23)6-9(22-24)2-3-12(25)26/h6H,2-5,7-8H2,1H3,(H,25,26)
• InChIKey: WFUSTMNEEMDBCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-[5-(2,3,5,6-tetrafluoro-4-methoxybenzyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.632294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34326804
• LogD (pH = 7.4): -1.028388
• Log P: -0.32775044
• 摩尔折射率: 98.8388 cm^3
• 极化性: 32.481544 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -4.93
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6