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

• ChemBase编号: 642686
• 分子式: C19H16F3N3O2
• 平均质量: 375.3444496
• 单一同位素质量: 375.11946143
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cocc2)C1)c1c(c(C(F)(F)F)ccc1)C
• Canonical SMILES: O=C(c1cocc1)N1CCc2c(C1)c(n[nH]2)c1cccc(c1C)C(F)(F)F
• InChI: InChI=1S/C19H16F3N3O2/c1-11-13(3-2-4-15(11)19(20,21)22)17-14-9-25(7-5-16(14)23-24-17)18(26)12-6-8-27-10-12/h2-4,6,8,10H,5,7,9H2,1H3,(H,23,24)
• InChIKey: BPUJHOGPPYSJMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-3-carbonyl)-3-[2-methyl-3-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(furan-3-carbonyl)-3-[2-methyl-3-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(3-furoyl)-3-[2-methyl-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.057228
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5955853
• LogD (pH = 7.4): 3.5956733
• Log P: 3.5956745
• 摩尔折射率: 94.8198 cm^3
• 极化性: 34.9871 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.83
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2