2-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-pyrrole

• ChemBase编号: 512333
• 分子式: C18H15F3N4O
• 平均质量: 360.3331096
• 单一同位素质量: 360.11979578
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1[nH]ccc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O/c19-18(20,21)12-5-3-11(4-6-12)16-13-10-25(9-7-14(13)23-24-16)17(26)15-2-1-8-22-15/h1-6,8,22H,7,9-10H2,(H,23,24)
• InChIKey: RQFLKTXRLJMANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-pyrrole
• IUPAC传统名: 2-{3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-pyrrole
• 别名: 5-(1H-pyrrol-2-ylcarbonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.579194
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9418008
• LogD (pH = 7.4): 2.9418914
• Log P: 2.9418929
• 摩尔折射率: 91.9015 cm^3
• 极化性: 34.02696 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.07
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2