1-(2-hydroxyethyl)-5-[(2S)-2-methoxy-2-phenylacetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 662316
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c12c(nn(c1CCN(C(=O)[C@H](c1ccccc1)OC)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)[C@H](c1ccccc1)OC)C(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-26-16(12-5-3-2-4-6-12)17(23)20-8-7-14-13(11-20)15(18(24)25)19-21(14)9-10-22/h2-6,16,22H,7-11H2,1H3,(H,24,25)/t16-/m0/s1
• InChIKey: PXUXGSULMHKXTC-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-5-[(2S)-2-methoxy-2-phenylacetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(2-hydroxyethyl)-5-[(2S)-2-methoxy-2-phenylacetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(2-hydroxyethyl)-5-[(2S)-2-methoxy-2-phenylacetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• LogD (pH = 5.5): -1.9251552
• LogD (pH = 7.4): -3.040513
• Log P: 0.41622424
• 摩尔折射率: 105.0606 cm^3
• 极化性: 35.58979 Å^3
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.1320105
• 质子受体: 6
• 质子供体: 2

Provided by Chembridge

• Log P: 0.5
• LOG S: -2.25
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2