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

• ChemBase编号: 319185
• 分子式: C19H23F2N3O4
• 平均质量: 395.4004264
• 单一同位素质量: 395.16566267
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(OC(F)F)cc1)CCO)C(=O)OCC
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc(cc1)OC(F)F)C(=O)OCC
• InChI: InChI=1S/C19H23F2N3O4/c1-2-27-18(26)17-15-12-23(8-7-16(15)24(22-17)9-10-25)11-13-3-5-14(6-4-13)28-19(20)21/h3-6,19,25H,2,7-12H2,1H3
• InChIKey: KBAZZDQDRQRDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[4-(difluoromethoxy)phenyl]methyl}-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-{[4-(difluoromethoxy)phenyl]methyl}-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[4-(difluoromethoxy)benzyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6285852
• LogD (pH = 7.4): 2.3955321
• Log P: 2.423284
• 摩尔折射率: 110.5805 cm^3
• 极化性: 37.384483 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.0
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6