[2,4,6-trimethyl-3-({[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]amino}methyl)phenyl]methanol

• ChemBase ID: 714274
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: c1(ncnn1C)C(NCc1c(c(c(cc1C)C)CO)C)CC(C)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CNC(c1ncnn1C)CC(C)C)C
• InChI: InChI=1S/C19H30N4O/c1-12(2)7-18(19-21-11-22-23(19)6)20-9-16-13(3)8-14(4)17(10-24)15(16)5/h8,11-12,18,20,24H,7,9-10H2,1-6H3
• InChIKey: QIXKRMNHWZWNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,4,6-trimethyl-3-({[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]amino}methyl)phenyl]methanol
• IUPAC Traditional name: [2,4,6-trimethyl-3-({[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino}methyl)phenyl]methanol
• Synonyms: [2,4,6-trimethyl-3-({[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]amino}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066602
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6137877
• LogD (pH = 7.4): 3.26781
• Log P: 3.6663635
• Molar Refractivity: 111.4301 cm^3
• Polarizability: 37.93105 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -2.6
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 7