4-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 788268
• Molecular Formular: C18H14ClN7
• Molecular Mass: 363.80366
• Monoisotopic Mass: 363.09992116
• SMILES: n1c(n(nc1C1CC1)c1ccc(cc1)Cl)c1cc(n2cnnc2)ncc1
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1c1ccnc(c1)n1cnnc1)C1CC1
• InChI: InChI=1S/C18H14ClN7/c19-14-3-5-15(6-4-14)26-18(23-17(24-26)12-1-2-12)13-7-8-20-16(9-13)25-10-21-22-11-25/h3-12H,1-2H2
• InChIKey: FOCMFGGFWHQXRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 4-[2-(4-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-2-(1,2,4-triazol-4-yl)pyridine
• Synonyms: 4-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1492128
• LogD (pH = 7.4): 3.1498895
• Log P: 3.1498983
• Molar Refractivity: 121.845 cm^3
• Polarizability: 38.003616 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.33
• LOG S: -3.84
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 4