N-(3-methoxypropyl)-1-methyl-5-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 490784
• Molecular Formular: C22H29F3N4O2
• Molecular Mass: 438.4864696
• Monoisotopic Mass: 438.22426085
• SMILES: c12c(nn(c1CCN(C2)C(Cc1cc(C(F)(F)F)ccc1)C)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(Cc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C22H29F3N4O2/c1-15(12-16-6-4-7-17(13-16)22(23,24)25)29-10-8-19-18(14-29)20(27-28(19)2)21(30)26-9-5-11-31-3/h4,6-7,13,15H,5,8-12,14H2,1-3H3,(H,26,30)
• InChIKey: QEDFSUCGCJJGBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-1-methyl-5-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-(3-methoxypropyl)-1-methyl-5-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-(3-methoxypropyl)-1-methyl-5-{1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.119767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30017495
• LogD (pH = 7.4): 2.0718648
• Log P: 2.8543994
• Molar Refractivity: 126.0737 cm^3
• Polarizability: 42.146774 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -5.3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7