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

• ChemBase ID: 600813
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nc[nH]1)C)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]cnc1C)CC1CC1
• InChI: InChI=1S/C16H19N5O3/c1-9-13(18-8-17-9)15(22)20-5-4-12-11(7-20)14(16(23)24)19-21(12)6-10-2-3-10/h8,10H,2-7H2,1H3,(H,17,18)(H,23,24)
• InChIKey: UWKSYMKNSIKUAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1274977
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8319945
• LogD (pH = 7.4): -3.3062034
• Log P: -1.3046111
• Molar Refractivity: 97.9933 cm^3
• Polarizability: 31.952682 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: -0.33
• LOG S: -2.63
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4