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

• ChemBase ID: 710188
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c12c(nn(c1CCN(C2)Cc1nc(c[nH]1)C)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1[nH]cc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-3-28-21(27)20-17-13-25(14-19-22-11-15(2)23-19)10-9-18(17)26(24-20)12-16-7-5-4-6-8-16/h4-8,11H,3,9-10,12-14H2,1-2H3,(H,22,23)
• InChIKey: DWIRESZYLDNZGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5015389
• LogD (pH = 7.4): 2.1341612
• Log P: 2.1548388
• Molar Refractivity: 119.302 cm^3
• Polarizability: 41.02171 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.67
• LOG S: -4.59
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5