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

• ChemBase编号: 497137
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1ccc(OCC(=O)O)cc1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C17H21N3O3/c1-2-15-14-10-20(8-7-16(14)19-18-15)9-12-3-5-13(6-4-12)23-11-17(21)22/h3-6H,2,7-11H2,1H3,(H,18,19)(H,21,22)
• InChIKey: SHOWYWAFOYUEGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3719094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9026225
• LogD (pH = 7.4): -1.0261776
• Log P: -0.9049533
• 摩尔折射率: 87.9644 cm^3
• 极化性: 33.293022 Å^3
• 极化表面积: 78.45 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: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -5.03
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6