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

• ChemBase编号: 318823
• 分子式: C23H22F3N3O3
• 平均质量: 445.4342896
• 单一同位素质量: 445.16132624
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(ccc1)cccc3)C2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc2c1cccc2)CCC(F)(F)F
• InChI: InChI=1S/C23H22F3N3O3/c1-2-32-22(31)20-18-14-28(12-10-19(18)29(27-20)13-11-23(24,25)26)21(30)17-9-5-7-15-6-3-4-8-16(15)17/h3-9H,2,10-14H2,1H3
• InChIKey: SAXYSNCQDAMEFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(naphthalene-1-carbonyl)-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(naphthalene-1-carbonyl)-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1-naphthoyl)-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): 3.3976328
• LogD (pH = 7.4): 3.397633
• Log P: 3.397633
• 摩尔折射率: 124.4973 cm^3
• 极化性: 42.78011 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: 3.5
• LOG S: -6.87
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4