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

• ChemBase编号: 495734
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C20H21N3O5/c1-12-16-5-4-15(27-2)10-17(16)28-19(12)20(26)22-7-8-23-14(11-22)9-13(21-23)3-6-18(24)25/h4-5,9-10H,3,6-8,11H2,1-2H3,(H,24,25)
• InChIKey: LKWWLMRYOQNVFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.713618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22823605
• LogD (pH = 7.4): -1.739171
• Log P: 1.5631552
• 摩尔折射率: 112.0621 cm^3
• 极化性: 39.095867 Å^3
• 极化表面积: 97.8 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: -0.02
• LOG S: -3.29
• 极化表面积: 97.8 Å^2
• 可自由旋转的化学键: 5