(R)-[1-(2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl](phenyl)methanol

• ChemBase ID: 740125
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(n(nc(n1)C(C)C)c1c(OC)cccc1)[C@@H](c1ccccc1)O
• Canonical SMILES: COc1ccccc1n1nc(nc1[C@@H](c1ccccc1)O)C(C)C
• InChI: InChI=1S/C19H21N3O2/c1-13(2)18-20-19(17(23)14-9-5-4-6-10-14)22(21-18)15-11-7-8-12-16(15)24-3/h4-13,17,23H,1-3H3/t17-/m1/s1
• InChIKey: RQVWYYGCLKKFEQ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (R)-[1-(2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl](phenyl)methanol
• IUPAC Traditional name: (R)-[5-isopropyl-2-(2-methoxyphenyl)-1,2,4-triazol-3-yl](phenyl)methanol
• Synonyms: (R)-[3-isopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl](phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6676855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1323824
• LogD (pH = 7.4): 4.132384
• Log P: 4.132386
• Molar Refractivity: 94.3836 cm^3
• Polarizability: 36.539608 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.27
• LOG S: -4.35
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 5