5-(1H-indol-3-ylmethyl)-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 727208
• Molecular Formular: C21H24F3N5O
• Molecular Mass: 419.4433696
• Monoisotopic Mass: 419.19329507
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)Cc1c[nH]c2c1cccc2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1c[nH]c2c1cccc2)CCC(F)(F)F)C
• InChI: InChI=1S/C21H24F3N5O/c1-27(2)20(30)19-16-13-28(12-14-11-25-17-6-4-3-5-15(14)17)9-7-18(16)29(26-19)10-8-21(22,23)24/h3-6,11,25H,7-10,12-13H2,1-2H3
• InChIKey: RUEWHRAKSWXRTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-3-ylmethyl)-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(1H-indol-3-ylmethyl)-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(1H-indol-3-ylmethyl)-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3867747
• LogD (pH = 7.4): 2.052401
• Log P: 2.4426894
• Molar Refractivity: 120.9024 cm^3
• Polarizability: 41.141834 Å^3
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -5.3
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 5