4-{2-[1-butyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]phenyl}morpholine

• ChemBase ID: 487959
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c1(nc(nn1CCCC)Cn1ncnc1)c1c(N2CCOCC2)cccc1
• Canonical SMILES: CCCCn1nc(nc1c1ccccc1N1CCOCC1)Cn1cncn1
• InChI: InChI=1S/C19H25N7O/c1-2-3-8-26-19(22-18(23-26)13-25-15-20-14-21-25)16-6-4-5-7-17(16)24-9-11-27-12-10-24/h4-7,14-15H,2-3,8-13H2,1H3
• InChIKey: VQXLYGDDAGXECF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-butyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]phenyl}morpholine
• IUPAC Traditional name: 4-{2-[2-butyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]phenyl}morpholine
• Synonyms: 4-{2-[1-butyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]phenyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6803794
• LogD (pH = 7.4): 2.6806076
• Log P: 2.6806104
• Molar Refractivity: 138.8146 cm^3
• Polarizability: 39.559017 Å^3
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.44
• LOG S: -3.11
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 7