3-{5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 405857
• 分子式: C17H18ClN3O4
• 平均质量: 363.79552
• 单一同位素质量: 363.09858375
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)Cc1cc(c(cc1)O)Cl)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H18ClN3O4/c18-14-7-11(1-3-15(14)22)8-16(23)20-5-6-21-13(10-20)9-12(19-21)2-4-17(24)25/h1,3,7,9,22H,2,4-6,8,10H2,(H,24,25)
• InChIKey: FHDCGMBMAIJGNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.845314
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2553811
• LogD (pH = 7.4): -1.9448522
• Log P: 1.4089253
• 摩尔折射率: 102.6762 cm^3
• 极化性: 35.049973 Å^3
• 极化表面积: 95.66 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: 2
• Log P: 0.43
• LOG S: -1.64
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5