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

• ChemBase ID: 482473
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c([nH]1)cccc2)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1nc2c([nH]1)cccc2)CC
• InChI: InChI=1S/C19H23N5O2/c1-3-24-16-9-10-23(11-13(16)18(22-24)19(25)26-4-2)12-17-20-14-7-5-6-8-15(14)21-17/h5-8H,3-4,9-12H2,1-2H3,(H,20,21)
• InChIKey: UFOHJKMVLKMHAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8322468
• LogD (pH = 7.4): 2.0566943
• Log P: 2.0605319
• Molar Refractivity: 110.8022 cm^3
• Polarizability: 39.001865 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.76
• LOG S: -4.16
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 3