4-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-ethylfuran-2-carboxamide

• ChemBase ID: 584440
• Molecular Formular: C20H21ClN4O2
• Molecular Mass: 384.85934
• Monoisotopic Mass: 384.13530361
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(oc1CC)C(=O)N)c1ccc(cc1)Cl
• Canonical SMILES: CCc1oc(cc1CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl)C(=O)N
• InChI: InChI=1S/C20H21ClN4O2/c1-2-17-13(9-18(27-17)20(22)26)10-25-8-7-16-15(11-25)19(24-23-16)12-3-5-14(21)6-4-12/h3-6,9H,2,7-8,10-11H2,1H3,(H2,22,26)(H,23,24)
• InChIKey: OBCMWDJANZPHSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-ethylfuran-2-carboxamide
• IUPAC Traditional name: 4-{[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-ethylfuran-2-carboxamide
• Synonyms: 4-{[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-ethyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6912565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1929845
• LogD (pH = 7.4): 2.7115626
• Log P: 2.944579
• Molar Refractivity: 106.9102 cm^3
• Polarizability: 40.930325 Å^3
• Polar Surface Area: 88.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.74
• LOG S: -4.35
• Polar Surface Area: 88.15 Å^2
• Rotatable Bonds: 5