2-[2-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-6-methoxyphenoxy]propanoic acid

• ChemBase编号: 315484
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1c(OC(C(=O)O)C)c(OC)ccc1
• Canonical SMILES: COc1cccc(c1OC(C(=O)O)C)CN1CCc2c(C1)c(CC)n[nH]2
• InChI: InChI=1S/C19H25N3O4/c1-4-15-14-11-22(9-8-16(14)21-20-15)10-13-6-5-7-17(25-3)18(13)26-12(2)19(23)24/h5-7,12H,4,8-11H2,1-3H3,(H,20,21)(H,23,24)
• InChIKey: UMAAIHDADKQONQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-6-methoxyphenoxy]propanoic acid
• IUPAC传统名: 2-[2-({3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-6-methoxyphenoxy]propanoic acid
• 别名: 2-{2-[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]-6-methoxyphenoxy}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.2859633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4665172
• LogD (pH = 7.4): -0.8751213
• Log P: -0.4630821
• 摩尔折射率: 98.9215 cm^3
• 极化性: 37.665123 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.88
• LOG S: -5.5
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 7