1-ethyl-5-(2-phenyl-1H-imidazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 732493
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: c12c(nn(c1CCN(C(=O)c1nc([nH]c1)c1ccccc1)C2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1c[nH]c(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H19N5O3/c1-2-24-15-8-9-23(11-13(15)16(22-24)19(26)27)18(25)14-10-20-17(21-14)12-6-4-3-5-7-12/h3-7,10H,2,8-9,11H2,1H3,(H,20,21)(H,26,27)
• InChIKey: OSUJUPKXBXSMLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-(2-phenyl-1H-imidazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-5-(2-phenyl-1H-imidazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-ethyl-5-[(2-phenyl-1H-imidazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4209447
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.48929363
• LogD (pH = 7.4): -1.6091644
• Log P: 1.2711993
• Molar Refractivity: 121.0605 cm^3
• Polarizability: 37.41496 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: 0.88
• LOG S: -2.62
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4