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

• ChemBase编号: 458521
• 分子式: C20H20N6O3
• 平均质量: 392.4112
• 单一同位素质量: 392.15968853
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1c(nc(nc1)c1cnccc1)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C20H20N6O3/c1-13-17(11-22-19(23-13)14-3-2-6-21-10-14)20(29)25-7-8-26-16(12-25)9-15(24-26)4-5-18(27)28/h2-3,6,9-11H,4-5,7-8,12H2,1H3,(H,27,28)
• InChIKey: XIQLSDDTBVAFIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4946115
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3493062
• LogD (pH = 7.4): -2.9223547
• Log P: -0.2348239
• 摩尔折射率: 126.3491 cm^3
• 极化性: 39.795563 Å^3
• 极化表面积: 114.1 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: 7
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.58
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 5