methyl 5-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 556465
• Molecular Formular: C17H18N4O5
• Molecular Mass: 358.34862
• Monoisotopic Mass: 358.1277197
• SMILES: c12c(n[nH]c1CCN(C(=O)Nc1cc3c(OCCO3)cc1)C2)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1CN(CC2)C(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H18N4O5/c1-24-16(22)15-11-9-21(5-4-12(11)19-20-15)17(23)18-10-2-3-13-14(8-10)26-7-6-25-13/h2-3,8H,4-7,9H2,1H3,(H,18,23)(H,19,20)
• InChIKey: MCRYYILNIQPTSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: methyl 5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 105.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.564197
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7870311
• LogD (pH = 7.4): 0.7841751
• Log P: 0.7870679
• Molar Refractivity: 93.5993 cm^3
• Polarizability: 34.560413 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 105.78 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 2
• Log P: 0.77
• LOG S: -2.47