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

• ChemBase编号: 756995
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)C(c1ccccc1)C(C)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)C(c1ccccc1)C(C)C
• InChI: InChI=1S/C20H25N3O3/c1-14(2)19(15-6-4-3-5-7-15)20(26)22-10-11-23-17(13-22)12-16(21-23)8-9-18(24)25/h3-7,12,14,19H,8-11,13H2,1-2H3,(H,24,25)
• InChIKey: IIEKNPSKJVZUSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8453507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7203012
• LogD (pH = 7.4): -0.8600621
• Log P: 2.38302
• 摩尔折射率: 109.6146 cm^3
• 极化性: 37.979774 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.36
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6