3-{5-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 561806
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)CCn1c(=O)cccc1C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H22N4O4/c1-13-3-2-4-17(24)21(13)8-7-16(23)20-9-10-22-15(12-20)11-14(19-22)5-6-18(25)26/h2-4,11H,5-10,12H2,1H3,(H,25,26)
• InChIKey: NEHBQEYPASHLQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-{5-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.845351
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0076594
• LogD (pH = 7.4): -3.5880232
• Log P: -0.3449415
• 摩尔折射率: 108.07 cm^3
• 极化性: 35.81973 Å^3
• 极化表面积: 95.74 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: -0.62
• LOG S: -2.59
• 极化表面积: 97.43 Å^2
• 可自由旋转的化学键: 6