N,N-dimethyl-5-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 406315
• Molecular Formular: C23H30F3N5O
• Molecular Mass: 449.5124096
• Monoisotopic Mass: 449.24024527
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)Cc1ccc(N2CCCC2)cc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)N1CCCC1)CCC(F)(F)F)C
• InChI: InChI=1S/C23H30F3N5O/c1-28(2)22(32)21-19-16-29(13-9-20(19)31(27-21)14-10-23(24,25)26)15-17-5-7-18(8-6-17)30-11-3-4-12-30/h5-8H,3-4,9-16H2,1-2H3
• InChIKey: GHOUIQODBBLTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N,N-dimethyl-5-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N,N-dimethyl-5-[4-(1-pyrrolidinyl)benzyl]-1-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1687535
• LogD (pH = 7.4): 2.6869576
• Log P: 2.9009683
• Molar Refractivity: 131.7855 cm^3
• Polarizability: 43.76863 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.16
• LOG S: -5.58
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6