ethyl 5-(2-chloro-6-fluorobenzoyl)-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 353101
• 分子式: C19H18ClF4N3O3
• 平均质量: 447.8111328
• 单一同位素质量: 447.09728201
• SMILES: c12c(nn(c1CCN(C(=O)c1c(F)cccc1Cl)C2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1c(F)cccc1Cl)CCC(F)(F)F
• InChI: InChI=1S/C19H18ClF4N3O3/c1-2-30-18(29)16-11-10-26(17(28)15-12(20)4-3-5-13(15)21)8-6-14(11)27(25-16)9-7-19(22,23)24/h3-5H,2,6-10H2,1H3
• InChIKey: HWDQULONSAVSLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2-chloro-6-fluorobenzoyl)-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2-chloro-6-fluorobenzoyl)-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2-chloro-6-fluorobenzoyl)-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): 3.1079218
• LogD (pH = 7.4): 3.107922
• Log P: 3.107922
• 摩尔折射率: 113.0683 cm^3
• 极化性: 37.285065 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -6.74
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4