2-[3-(2-chloro-4-fluorophenyl)-1H-indazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 727420
• Molecular Formular: C18H14ClFN6O
• Molecular Mass: 384.7947632
• Monoisotopic Mass: 384.090165
• SMILES: n1n(c2c(c1c1c(cc(cc1)F)Cl)cccc2)CC(=O)Nc1nn(nc1)C
• Canonical SMILES: O=C(Cn1nc(c2c1cccc2)c1ccc(cc1Cl)F)Nc1cnn(n1)C
• InChI: InChI=1S/C18H14ClFN6O/c1-25-21-9-16(23-25)22-17(27)10-26-15-5-3-2-4-13(15)18(24-26)12-7-6-11(20)8-14(12)19/h2-9H,10H2,1H3,(H,22,23,27)
• InChIKey: KNAWDXFWCJPVPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-chloro-4-fluorophenyl)-1H-indazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-[3-(2-chloro-4-fluorophenyl)indazol-1-yl]-N-(2-methyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-[3-(2-chloro-4-fluorophenyl)-1H-indazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.827432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.458699
• LogD (pH = 7.4): 3.4585545
• Log P: 3.4587088
• Molar Refractivity: 123.5819 cm^3
• Polarizability: 39.290165 Å^3
• Polar Surface Area: 77.63 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: 3.58
• LOG S: -5.06
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4