3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine

• ChemBase ID: 415902
• Molecular Formular: C16H13F3N6
• Molecular Mass: 346.3098296
• Monoisotopic Mass: 346.11537911
• SMILES: c1(N2Cc3c([nH]nc3)CC2)nc(c2ccc(C(F)(F)F)cc2)cnn1
• Canonical SMILES: FC(c1ccc(cc1)c1cnnc(n1)N1CCc2c(C1)cn[nH]2)(F)F
• InChI: InChI=1S/C16H13F3N6/c17-16(18,19)12-3-1-10(2-4-12)14-8-21-24-15(22-14)25-6-5-13-11(9-25)7-20-23-13/h1-4,7-8H,5-6,9H2,(H,20,23)
• InChIKey: RDHHUDCFOBEEAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
• IUPAC Traditional name: 3-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
• Synonyms: 5-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.015815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.52724
• LogD (pH = 7.4): 2.5275607
• Log P: 2.5275648
• Molar Refractivity: 89.2956 cm^3
• Polarizability: 31.915934 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -5.36
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 2