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

• ChemBase编号: 635846
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(c1nc(nc(n3nccc3)c1)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C17H19N7O2/c1-12-19-15(10-16(20-12)24-6-2-5-18-24)22-7-8-23-14(11-22)9-13(21-23)3-4-17(25)26/h2,5-6,9-10H,3-4,7-8,11H2,1H3,(H,25,26)
• InChIKey: JDAFGDIDWYZWCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7199244
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6612705
• LogD (pH = 7.4): -1.3381286
• Log P: -0.63905215
• 摩尔折射率: 107.6733 cm^3
• 极化性: 35.070045 Å^3
• 极化表面积: 101.96 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: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.73
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 5