2-[3-(3-fluorophenoxymethyl)-5-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 418088
• Molecular Formular: C19H22FN5O2
• Molecular Mass: 371.4086832
• Monoisotopic Mass: 371.17575319
• SMILES: c1(c2n(nc3c2CCCC3)C)nc(nn1CCO)COc1cc(F)ccc1
• Canonical SMILES: OCCn1nc(nc1c1n(C)nc2c1CCCC2)COc1cccc(c1)F
• InChI: InChI=1S/C19H22FN5O2/c1-24-18(15-7-2-3-8-16(15)22-24)19-21-17(23-25(19)9-10-26)12-27-14-6-4-5-13(20)11-14/h4-6,11,26H,2-3,7-10,12H2,1H3
• InChIKey: KDBYLIJRHOVQIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-fluorophenoxymethyl)-5-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-(3-fluorophenoxymethyl)-5-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-[3-[(3-fluorophenoxy)methyl]-5-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.379333
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.697184
• LogD (pH = 7.4): 2.6973262
• Log P: 2.697328
• Molar Refractivity: 132.1716 cm^3
• Polarizability: 37.60474 Å^3
• Polar Surface Area: 77.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.36
• LOG S: -3.92
• Polar Surface Area: 77.99 Å^2
• Rotatable Bonds: 6