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

• ChemBase ID: 334003
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: c12c(nn(c1CCN(C2)Cc1c(nn(c1)C)C)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cn(nc1C)C)Cc1ccncc1
• InChI: InChI=1S/C21H26N6O2/c1-4-29-21(28)20-18-14-26(13-17-12-25(3)23-15(17)2)10-7-19(18)27(24-20)11-16-5-8-22-9-6-16/h5-6,8-9,12H,4,7,10-11,13-14H2,1-3H3
• InChIKey: JUTWGZJFTUOGFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5639581
• LogD (pH = 7.4): 1.3872243
• Log P: 1.41033
• Molar Refractivity: 133.7667 cm^3
• Polarizability: 41.88089 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.41
• LOG S: -3.95
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 5