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

• ChemBase ID: 727996
• Molecular Formular: C20H21N3O5
• Molecular Mass: 383.39784
• Monoisotopic Mass: 383.14812079
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(oc1)CCCC3=O)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1coc2c1C(=O)CCC2)CC1CC1
• InChI: InChI=1S/C20H21N3O5/c24-15-2-1-3-16-17(15)13(10-28-16)19(25)22-7-6-14-12(9-22)18(20(26)27)21-23(14)8-11-4-5-11/h10-11H,1-9H2,(H,26,27)
• InChIKey: VKHYHIWTHLDPAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1317713
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1502577
• LogD (pH = 7.4): -2.2657273
• Log P: 1.1909882
• Molar Refractivity: 111.3831 cm^3
• Polarizability: 36.95448 Å^3
• Polar Surface Area: 105.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.29
• LOG S: -3.55
• Polar Surface Area: 105.64 Å^2
• Rotatable Bonds: 4