6-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase ID: 629447
• Molecular Formular: C19H18FN5O2
• Molecular Mass: 367.3769232
• Monoisotopic Mass: 367.14445306
• SMILES: c1(C(=O)N2Cc3n(c(cc3CC2)C(=O)N)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCc2c(C1)n(C)c(c2)C(=O)N
• InChI: InChI=1S/C19H18FN5O2/c1-24-15(18(21)26)8-11-5-6-25(10-16(11)24)19(27)14-9-22-23-17(14)12-3-2-4-13(20)7-12/h2-4,7-9H,5-6,10H2,1H3,(H2,21,26)(H,22,23)
• InChIKey: OYZLRDNZZLORAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC Traditional name: 6-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• Synonyms: 6-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.519999
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5097371
• LogD (pH = 7.4): 1.5094371
• Log P: 1.5097642
• Molar Refractivity: 100.0089 cm^3
• Polarizability: 37.299736 Å^3
• Polar Surface Area: 97.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.71
• LOG S: -2.48
• Polar Surface Area: 97.01 Å^2
• Rotatable Bonds: 3