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

• ChemBase编号: 667439
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(c1nc(nc(c1)C)c1ccccc1)C2
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCN(C2)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-14-11-18(22-20(21-14)15-5-3-2-4-6-15)24-9-10-25-17(13-24)12-16(23-25)7-8-19(26)27/h2-6,11-12H,7-10,13H2,1H3,(H,26,27)
• InChIKey: LAPPMUUTMYEMBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.742461
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.92494446
• LogD (pH = 7.4): -0.04301772
• Log P: 0.97756237
• 摩尔折射率: 124.3763 cm^3
• 极化性: 38.862053 Å^3
• 极化表面积: 84.14 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: 1.44
• LOG S: -2.68
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5