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

• ChemBase ID: 627545
• Molecular Formular: C19H18FN7O2
• Molecular Mass: 395.3903232
• Monoisotopic Mass: 395.15060107
• SMILES: n1n(c2c(c1NC(=O)Cn1nnnc1)c(OC(C)C)ccc2)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)c1ccc(cc1)F)Cn1cnnn1
• InChI: InChI=1S/C19H18FN7O2/c1-12(2)29-16-5-3-4-15-18(16)19(22-17(28)10-26-11-21-24-25-26)23-27(15)14-8-6-13(20)7-9-14/h3-9,11-12H,10H2,1-2H3,(H,22,23,28)
• InChIKey: YBLORXAGTIFHDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.011822
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.722562
• LogD (pH = 7.4): 2.7224636
• Log P: 2.7225645
• Molar Refractivity: 118.7464 cm^3
• Polarizability: 40.330795 Å^3
• Polar Surface Area: 99.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.04
• LOG S: -4.68
• Polar Surface Area: 99.75 Å^2
• Rotatable Bonds: 6