1-ethyl-5-(4-phenyl-1H-imidazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 860203
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nc[nH]1)c1ccccc1)C2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1[nH]cnc1c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H19N5O3/c1-2-24-14-8-9-23(10-13(14)16(22-24)19(26)27)18(25)17-15(20-11-21-17)12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3,(H,20,21)(H,26,27)
• InChIKey: KUVXHZAHLHSAKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-(4-phenyl-1H-imidazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-5-(5-phenyl-3H-imidazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-ethyl-5-[(4-phenyl-1H-imidazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.102268
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.75036484
• LogD (pH = 7.4): -2.0219896
• Log P: 0.28152007
• Molar Refractivity: 110.9726 cm^3
• Polarizability: 38.082687 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.24
• LOG S: -2.92
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4