5-chloro-4-{[4-(2,6-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1,3-dimethyl-1H-pyrazole

• ChemBase ID: 706106
• Molecular Formular: C18H18ClF2N5
• Molecular Mass: 377.8188264
• Monoisotopic Mass: 377.12187972
• SMILES: c1(c(n(nc1C)C)Cl)CN1C(c2c([nH]cn2)CC1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1C1N(CCc2c1nc[nH]2)Cc1c(C)nn(c1Cl)C)F
• InChI: InChI=1S/C18H18ClF2N5/c1-10-11(18(19)25(2)24-10)8-26-7-6-14-16(23-9-22-14)17(26)15-12(20)4-3-5-13(15)21/h3-5,9,17H,6-8H2,1-2H3,(H,22,23)
• InChIKey: HOZQYEVRGRCRCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-{[4-(2,6-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1,3-dimethyl-1H-pyrazole
• IUPAC Traditional name: 5-chloro-4-{[4-(2,6-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1,3-dimethylpyrazole
• Synonyms: 5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.936418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5968193
• LogD (pH = 7.4): 2.3840432
• Log P: 2.4334245
• Molar Refractivity: 108.0349 cm^3
• Polarizability: 36.064247 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -2.55
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3