4-[1-(4-chlorophenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]pyridazine

• ChemBase ID: 752927
• Molecular Formular: C15H14ClN5
• Molecular Mass: 299.75816
• Monoisotopic Mass: 299.09377315
• SMILES: n1c(n(nc1C(C)C)c1ccc(cc1)Cl)c1cnncc1
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1c1ccnnc1)C(C)C
• InChI: InChI=1S/C15H14ClN5/c1-10(2)14-19-15(11-7-8-17-18-9-11)21(20-14)13-5-3-12(16)4-6-13/h3-10H,1-2H3
• InChIKey: BUKAJBKEOFTZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2684743
• LogD (pH = 7.4): 3.2685072
• Log P: 3.2685077
• Molar Refractivity: 95.0324 cm^3
• Polarizability: 32.309963 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.98
• LOG S: -3.93
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3