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

• ChemBase编号: 341810
• 分子式: C20H20F3N5O3
• 平均质量: 435.3997096
• 单一同位素质量: 435.15182419
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2nc[nH]c2cc1)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)nc[nH]2)CCC(F)(F)F
• InChI: InChI=1S/C20H20F3N5O3/c1-2-31-19(30)17-13-10-27(7-5-16(13)28(26-17)8-6-20(21,22)23)18(29)12-3-4-14-15(9-12)25-11-24-14/h3-4,9,11H,2,5-8,10H2,1H3,(H,24,25)
• InChIKey: WUULKIYGPXPWRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1H-1,3-benzodiazole-5-carbonyl)-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1H-1,3-benzodiazole-5-carbonyl)-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1H-benzimidazol-5-ylcarbonyl)-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

• Acid pKa: 11.746378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5967804
• LogD (pH = 7.4): 1.6919713
• Log P: 1.6933843
• 摩尔折射率: 116.9576 cm^3
• 极化性: 39.728825 Å^3
• 极化表面积: 93.11 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: 2.07
• LOG S: -6.21
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4