4-chloro-1-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-indazole

• ChemBase ID: 680683
• Molecular Formular: C15H10ClN5
• Molecular Mass: 295.7264
• Monoisotopic Mass: 295.06247303
• SMILES: n1(ncc2c1cccc2Cl)c1cc(n2cnnc2)ccc1
• Canonical SMILES: Clc1cccc2c1cnn2c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C15H10ClN5/c16-14-5-2-6-15-13(14)8-19-21(15)12-4-1-3-11(7-12)20-9-17-18-10-20/h1-10H
• InChIKey: NULHURYMDFOXTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-indazole
• IUPAC Traditional name: 4-chloro-1-[3-(1,2,4-triazol-4-yl)phenyl]indazole
• Synonyms: 4-chloro-1-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4845603
• LogD (pH = 7.4): 2.484698
• Log P: 2.4846997
• Molar Refractivity: 93.7168 cm^3
• Polarizability: 33.006298 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.98
• LOG S: -3.9
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 2