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

• ChemBase编号: 561634
• 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)c1c(ccc(c1)Cl)OC)C2
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCn2c(C1)cc(n2)CCC(=O)O)Cl
• InChI: InChI=1S/C17H18ClN3O4/c1-25-15-4-2-11(18)8-14(15)17(24)20-6-7-21-13(10-20)9-12(19-21)3-5-16(22)23/h2,4,8-9H,3,5-7,10H2,1H3,(H,22,23)
• InChIKey: SBULGMWXSGHMMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7683558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16320787
• LogD (pH = 7.4): -1.7042542
• Log P: 1.574654
• 摩尔折射率: 103.1071 cm^3
• 极化性: 34.893364 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: 0.76
• LOG S: -2.5
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5