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

• ChemBase ID: 860474
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: c12c(nn(c1CCN(C2)Cc1ncc[nH]1)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ncc[nH]1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C22H27N5O3/c1-3-30-22(28)21-18-14-26(15-20-23-10-11-24-20)12-9-19(18)27(25-21)13-8-16-4-6-17(29-2)7-5-16/h4-7,10-11H,3,8-9,12-15H2,1-2H3,(H,23,24)
• InChIKey: LNHXLPFWGDYUHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618196
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5082742
• LogD (pH = 7.4): 2.1284246
• Log P: 2.1544588
• Molar Refractivity: 125.9287 cm^3
• Polarizability: 43.5483 Å^3
• Polar Surface Area: 85.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.65
• LOG S: -4.5
• Polar Surface Area: 85.27 Å^2
• Rotatable Bonds: 6