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

• ChemBase编号: 475979
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1ccc(cc1)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H19N3O3/c1-12-2-4-13(5-3-12)17(23)19-8-9-20-15(11-19)10-14(18-20)6-7-16(21)22/h2-5,10H,6-9,11H2,1H3,(H,21,22)
• InChIKey: KAWQKHUFVRIZIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.84

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.8321493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.033887688
• LogD (pH = 7.4): -1.6077651
• Log P: 1.6417019
• 摩尔折射率: 96.8803 cm^3
• 极化性: 32.184273 Å^3
• 极化表面积: 75.43 Å^2