3-[5-(2,3-difluoro-6-methoxybenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase编号: 674140
• 分子式: C17H17F2N3O4
• 平均质量: 365.3313864
• 单一同位素质量: 365.11871248
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCn2c(C1)cc(n2)CCC(=O)O)F)F
• InChI: InChI=1S/C17H17F2N3O4/c1-26-13-4-3-12(18)16(19)15(13)17(25)21-6-7-22-11(9-21)8-10(20-22)2-5-14(23)24/h3-4,8H,2,5-7,9H2,1H3,(H,23,24)
• InChIKey: POKZDRBTRGOXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,3-difluoro-6-methoxybenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(2,3-difluoro-6-methoxybenzoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• 别名: 3-[5-(2,3-difluoro-6-methoxybenzoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7003326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5483819
• LogD (pH = 7.4): -2.0517437
• Log P: 1.2560132
• 摩尔折射率: 98.7351 cm^3
• 极化性: 32.521236 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.99
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5