N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,5-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 554609
• Molecular Formular: C19H21FN6O
• Molecular Mass: 368.4080432
• Monoisotopic Mass: 368.17608754
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N(Cc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N(Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C19H21FN6O/c1-25-8-7-16-15(11-25)18(24-22-16)19(27)26(2)10-13-9-21-23-17(13)12-3-5-14(20)6-4-12/h3-6,9H,7-8,10-11H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: MISUMYFZTSWEFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.6707863
• Log P: 1.8382922
• Molar Refractivity: 103.366 cm^3
• Polarizability: 38.746502 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.900439
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26292506

供应商提供(Chembridge)

• Log P: -0.1
• LOG S: -3.11
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2