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

• ChemBase编号: 597095
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)Cc1ccc(cc1)C(C)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H25N3O3/c1-14(2)16-5-3-15(4-6-16)11-19(24)22-9-10-23-18(13-22)12-17(21-23)7-8-20(25)26/h3-6,12,14H,7-11,13H2,1-2H3,(H,25,26)
• InChIKey: KZJBPGJPYPMGJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8453493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6907363
• LogD (pH = 7.4): -0.88962704
• Log P: 2.353455
• 摩尔折射率: 110.0813 cm^3
• 极化性: 37.902523 Å^3
• 极化表面积: 75.43 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: 1.95
• LOG S: -3.46
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6