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

• ChemBase ID: 777522
• Molecular Formular: C22H25F3N6O
• Molecular Mass: 446.4687096
• Monoisotopic Mass: 446.20419411
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)Cc1c(n[nH]c1)c1ccccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1c[nH]nc1c1ccccc1)CCC(F)(F)F)C
• InChI: InChI=1S/C22H25F3N6O/c1-29(2)21(32)20-17-14-30(10-8-18(17)31(28-20)11-9-22(23,24)25)13-16-12-26-27-19(16)15-6-4-3-5-7-15/h3-7,12H,8-11,13-14H2,1-2H3,(H,26,27)
• InChIKey: DXDABOBEGLZGSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.013696
• LogD (pH = 7.4): 2.4788299
• Log P: 2.674698
• Molar Refractivity: 128.2675 cm^3
• Polarizability: 43.70552 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -5.16
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 6