ethyl 5-[(3,5-difluorophenyl)methyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 355323
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(cc(c1)F)F)CCO)C(=O)OCC
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cc(F)cc(c1)F)C(=O)OCC
• InChI: InChI=1S/C18H21F2N3O3/c1-2-26-18(25)17-15-11-22(4-3-16(15)23(21-17)5-6-24)10-12-7-13(19)9-14(20)8-12/h7-9,24H,2-6,10-11H2,1H3
• InChIKey: KLBZZMUXIBSLRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(3,5-difluorophenyl)methyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(3,5-difluorophenyl)methyl]-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(3,5-difluorobenzyl)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.388367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6902641
• LogD (pH = 7.4): 1.9353802
• Log P: 1.9396011
• 摩尔折射率: 104.5412 cm^3
• 极化性: 34.765453 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 2.4
• LOG S: -3.99
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5