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

• ChemBase ID: 563670
• Molecular Formular: C21H21FN6O2
• Molecular Mass: 408.4288432
• Monoisotopic Mass: 408.17100216
• SMILES: n1n(c2c(c1NC(=O)CCn1cnnc1)c(OC(C)C)ccc2)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)c1ccc(cc1)F)CCn1cnnc1
• InChI: InChI=1S/C21H21FN6O2/c1-14(2)30-18-5-3-4-17-20(18)21(25-19(29)10-11-27-12-23-24-13-27)26-28(17)16-8-6-15(22)7-9-16/h3-9,12-14H,10-11H2,1-2H3,(H,25,26,29)
• InChIKey: YIKMFJRTIXBHFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.265214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7245884
• LogD (pH = 7.4): 2.7248058
• Log P: 2.7248657
• Molar Refractivity: 114.0369 cm^3
• Polarizability: 43.0213 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -4.69
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 7