ethyl 5-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 340255
• Molecular Formular: C20H26F3N5O3
• Molecular Mass: 441.4473496
• Monoisotopic Mass: 441.19877438
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]nc(c1)CC(C)C)C2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]nc(c1)CC(C)C)CCC(F)(F)F
• InChI: InChI=1S/C20H26F3N5O3/c1-4-31-19(30)17-14-11-27(18(29)15-10-13(24-25-15)9-12(2)3)7-5-16(14)28(26-17)8-6-20(21,22)23/h10,12H,4-9,11H2,1-3H3,(H,24,25)
• InChIKey: GKSUZBMISBNDMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 5-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-1-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.747624
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1572597
• LogD (pH = 7.4): 2.1555057
• Log P: 2.1573985
• Molar Refractivity: 119.98 cm^3
• Polarizability: 39.62728 Å^3
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.79
• LOG S: -6.94
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 5