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

• ChemBase ID: 592063
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: n1(c(nc(n1)C(C)C)C(O)CC)c1c(OC)cccc1
• Canonical SMILES: CCC(c1nc(nn1c1ccccc1OC)C(C)C)O
• InChI: InChI=1S/C15H21N3O2/c1-5-12(19)15-16-14(10(2)3)17-18(15)11-8-6-7-9-13(11)20-4/h6-10,12,19H,5H2,1-4H3
• InChIKey: GTSMACDMWGLXFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.387827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2495334
• LogD (pH = 7.4): 3.249538
• Log P: 3.2495384
• Molar Refractivity: 79.0436 cm^3
• Polarizability: 30.627197 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: 2.76
• LOG S: -3.56
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 5