ethyl 5-[3-(methylsulfanyl)propanoyl]-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 766089
• 分子式: C16H22F3N3O3S
• 平均质量: 393.4243896
• 单一同位素质量: 393.13339724
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCSC)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)c(nn2CCC(F)(F)F)C(=O)OCC
• InChI: InChI=1S/C16H22F3N3O3S/c1-3-25-15(24)14-11-10-21(13(23)5-9-26-2)7-4-12(11)22(20-14)8-6-16(17,18)19/h3-10H2,1-2H3
• InChIKey: KUMBARDWHHPKDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[3-(methylsulfanyl)propanoyl]-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[3-(methylsulfanyl)propanoyl]-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[3-(methylthio)propanoyl]-1-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6390976
• LogD (pH = 7.4): 1.6390978
• Log P: 1.6390978
• 摩尔折射率: 104.4578 cm^3
• 极化性: 34.735676 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -5.04
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5