methyl 5-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 546530
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1Cc2c(OCC1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1CN(CC2)C(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H21N3O4/c1-25-19(24)17-14-11-22(8-6-15(14)20-21-17)18(23)13-7-9-26-16-5-3-2-4-12(16)10-13/h2-5,13H,6-11H2,1H3,(H,20,21)
• InChIKey: MBGAWNVFVZIMKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: methyl 5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.564714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.55689
• LogD (pH = 7.4): 1.5540376
• Log P: 1.556927
• Molar Refractivity: 96.1391 cm^3
• Polarizability: 36.35839 Å^3
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.87
• LOG S: -3.39
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 3