1-(5-cycloheptyl-3-methyl-1H-1,2,4-triazol-1-yl)butan-2-ol

• ChemBase ID: 862614
• Molecular Formular: C14H25N3O
• Molecular Mass: 251.3678
• Monoisotopic Mass: 251.19976244
• SMILES: n1(c(nc(n1)C)C1CCCCCC1)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1C1CCCCCC1)C)O
• InChI: InChI=1S/C14H25N3O/c1-3-13(18)10-17-14(15-11(2)16-17)12-8-6-4-5-7-9-12/h12-13,18H,3-10H2,1-2H3
• InChIKey: DLFHNOIQOPNRJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-cycloheptyl-3-methyl-1H-1,2,4-triazol-1-yl)butan-2-ol
• IUPAC Traditional name: 1-(5-cycloheptyl-3-methyl-1,2,4-triazol-1-yl)butan-2-ol
• Synonyms: 1-(5-cycloheptyl-3-methyl-1H-1,2,4-triazol-1-yl)butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.728855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0006127
• LogD (pH = 7.4): 3.001066
• Log P: 3.0010717
• Molar Refractivity: 84.2389 cm^3
• Polarizability: 28.003536 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.19
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4