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

• ChemBase ID: 678784
• Molecular Formular: C20H20FN7O2
• Molecular Mass: 409.4169032
• Monoisotopic Mass: 409.16625114
• SMILES: n1(nc(c2c1cccc2OC(C)C)NC(=O)CCn1nnnc1)c1cc(F)ccc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)c1cccc(c1)F)CCn1cnnn1
• InChI: InChI=1S/C20H20FN7O2/c1-13(2)30-17-8-4-7-16-19(17)20(23-18(29)9-10-27-12-22-25-26-27)24-28(16)15-6-3-5-14(21)11-15/h3-8,11-13H,9-10H2,1-2H3,(H,23,24,29)
• InChIKey: XRFUMRSJDNWVGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.264394
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9595752
• LogD (pH = 7.4): 2.9595208
• Log P: 2.9595773
• Molar Refractivity: 123.4458 cm^3
• Polarizability: 42.169437 Å^3
• Polar Surface Area: 99.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.21
• LOG S: -4.93
• Polar Surface Area: 99.75 Å^2
• Rotatable Bonds: 7