1-methyl-4-({3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrazole

• ChemBase ID: 495468
• Molecular Formular: C18H18F3N5
• Molecular Mass: 361.3642296
• Monoisotopic Mass: 361.15143026
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cn(nc1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N5/c1-25-9-12(8-22-25)10-26-7-6-16-15(11-26)17(24-23-16)13-2-4-14(5-3-13)18(19,20)21/h2-5,8-9H,6-7,10-11H2,1H3,(H,23,24)
• InChIKey: PMBMPGRGLHOLFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-({3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrazole
• IUPAC Traditional name: 1-methyl-4-({3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrazole
• Synonyms: 5-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94530946
• LogD (pH = 7.4): 2.6130028
• Log P: 3.013272
• Molar Refractivity: 105.8395 cm^3
• Polarizability: 35.288803 Å^3
• Polar Surface Area: 49.74 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: 3.07
• LOG S: -4.95
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3