1-(cyclopropylmethyl)-N-ethyl-5-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 865736
• Molecular Formular: C22H26N4O4
• Molecular Mass: 410.46624
• Monoisotopic Mass: 410.19540533
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(oc1)CCCC3=O)C2)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1coc2c1C(=O)CCC2)CC1CC1
• InChI: InChI=1S/C22H26N4O4/c1-2-23-21(28)20-14-11-25(9-8-16(14)26(24-20)10-13-6-7-13)22(29)15-12-30-18-5-3-4-17(27)19(15)18/h12-13H,2-11H2,1H3,(H,23,28)
• InChIKey: COHRGJCQEBFQTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-N-ethyl-5-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclopropylmethyl)-N-ethyl-5-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(cyclopropylmethyl)-N-ethyl-5-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.963497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96452886
• LogD (pH = 7.4): 0.9645294
• Log P: 0.9645295
• Molar Refractivity: 122.8506 cm^3
• Polarizability: 41.086994 Å^3
• Polar Surface Area: 97.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.19
• LOG S: -5.28
• Polar Surface Area: 97.44 Å^2
• Rotatable Bonds: 4