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

• ChemBase编号: 627652
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c12n(nc(c1)C(=O)N1Cc3n(nc(c3)CCC(=O)O)CC1)c(cc(n2)C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C18H20N6O3/c1-11-7-12(2)24-16(19-11)9-15(21-24)18(27)22-5-6-23-14(10-22)8-13(20-23)3-4-17(25)26/h7-9H,3-6,10H2,1-2H3,(H,25,26)
• InChIKey: RXFXAJHSXXDKLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7037683
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2765263
• LogD (pH = 7.4): -2.781689
• Log P: 0.52478915
• 摩尔折射率: 118.9239 cm^3
• 极化性: 36.088093 Å^3
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.39
• LOG S: -2.01
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 4