N-[1-benzyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase ID: 819392
• Molecular Formular: C22H24N6O2
• Molecular Mass: 404.46496
• Monoisotopic Mass: 404.19607404
• SMILES: c1(nn(c2c1ccc(c2)OC(C)C)Cc1ccccc1)NC(=O)CCn1ncnc1
• Canonical SMILES: O=C(Nc1nn(c2c1ccc(c2)OC(C)C)Cc1ccccc1)CCn1cncn1
• InChI: InChI=1S/C22H24N6O2/c1-16(2)30-18-8-9-19-20(12-18)28(13-17-6-4-3-5-7-17)26-22(19)25-21(29)10-11-27-15-23-14-24-27/h3-9,12,14-16H,10-11,13H2,1-2H3,(H,25,26,29)
• InChIKey: LMLWCCDRPRRWTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-benzyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-(1-benzyl-6-isopropoxyindazol-3-yl)-3-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-(1-benzyl-6-isopropoxy-1H-indazol-3-yl)-3-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.24522
• Log P: 3.2452645
• Molar Refractivity: 138.9846 cm^3
• Polarizability: 44.43703 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.39774
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2450192

供应商提供(Chembridge)

• Log P: 3.2
• LOG S: -4.88
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1