1-(cyclopropylmethyl)-5-(3-fluoro-4-methylbenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 751171
• Molecular Formular: C19H20FN3O3
• Molecular Mass: 357.3788032
• Monoisotopic Mass: 357.14886974
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(c(cc1)C)F)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc(c(c1)F)C)CC1CC1
• InChI: InChI=1S/C19H20FN3O3/c1-11-2-5-13(8-15(11)20)18(24)22-7-6-16-14(10-22)17(19(25)26)21-23(16)9-12-3-4-12/h2,5,8,12H,3-4,6-7,9-10H2,1H3,(H,25,26)
• InChIKey: JTNRROPIECVVKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1321929
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29364586
• LogD (pH = 7.4): -0.8218221
• Log P: 2.6348934
• Molar Refractivity: 105.8271 cm^3
• Polarizability: 34.774845 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -2.97
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4