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

• ChemBase编号: 695361
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(=O)COc1c(c(ccc1)C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)COc1cccc(c1C)C
• InChI: InChI=1S/C19H23N3O4/c1-13-4-3-5-17(14(13)2)26-12-18(23)21-8-9-22-16(11-21)10-15(20-22)6-7-19(24)25/h3-5,10H,6-9,11-12H2,1-2H3,(H,24,25)
• InChIKey: ISPNGALRUUXJBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8453476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15513213
• LogD (pH = 7.4): -1.4252304
• Log P: 1.8178524
• 摩尔折射率: 107.2131 cm^3
• 极化性: 36.696507 Å^3
• 极化表面积: 84.66 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: 1.19
• LOG S: -2.82
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6