ethyl 5-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 364955
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(nc1)C)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cnn(c1)C)CC(C)C
• InChI: InChI=1S/C18H27N5O2/c1-5-25-18(24)17-15-12-22(11-14-8-19-21(4)10-14)7-6-16(15)23(20-17)9-13(2)3/h8,10,13H,5-7,9,11-12H2,1-4H3
• InChIKey: WIULZVWPDUHPAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4882904
• LogD (pH = 7.4): 2.0036628
• Log P: 2.0164623
• Molar Refractivity: 120.4637 cm^3
• Polarizability: 36.95214 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.38
• LOG S: -3.7
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 4