2-[1-butyl-3-(ethoxymethyl)-1H-1,2,4-triazol-5-yl]-1-methylazepane

• ChemBase ID: 385627
• Molecular Formular: C16H30N4O
• Molecular Mass: 294.4356
• Monoisotopic Mass: 294.2419616
• SMILES: c1(nc(nn1CCCC)COCC)C1N(C)CCCCC1
• Canonical SMILES: CCCCn1nc(nc1C1CCCCCN1C)COCC
• InChI: InChI=1S/C16H30N4O/c1-4-6-12-20-16(17-15(18-20)13-21-5-2)14-10-8-7-9-11-19(14)3/h14H,4-13H2,1-3H3
• InChIKey: UOLHZZXRWVAGGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-butyl-3-(ethoxymethyl)-1H-1,2,4-triazol-5-yl]-1-methylazepane
• IUPAC Traditional name: 2-[2-butyl-5-(ethoxymethyl)-1,2,4-triazol-3-yl]-1-methylazepane
• Synonyms: 2-[1-butyl-3-(ethoxymethyl)-1H-1,2,4-triazol-5-yl]-1-methylazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3662053
• LogD (pH = 7.4): 2.8498397
• Log P: 3.057233
• Molar Refractivity: 98.1935 cm^3
• Polarizability: 33.438686 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.85
• LOG S: -2.77
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7