2-({1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}methyl)-1H-1,3-benzodiazole

• ChemBase ID: 658086
• Molecular Formular: C18H19F2N5O
• Molecular Mass: 359.3731664
• Monoisotopic Mass: 359.15576669
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H19F2N5O/c19-18(20)25-9-7-15(23-25)17(26)24-8-3-4-12(11-24)10-16-21-13-5-1-2-6-14(13)22-16/h1-2,5-7,9,12,18H,3-4,8,10-11H2,(H,21,22)
• InChIKey: IRFVILSJSGYXMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}methyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-({1-[1-(difluoromethyl)pyrazole-3-carbonyl]piperidin-3-yl}methyl)-1H-1,3-benzodiazole
• Synonyms: 2-[(1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3-piperidinyl)methyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7221723
• LogD (pH = 7.4): 2.9532537
• Log P: 2.957287
• Molar Refractivity: 103.1156 cm^3
• Polarizability: 35.48838 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.74
• LOG S: -2.45
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4