{[4-(butan-2-yloxy)-3-chlorophenyl]methyl}[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase ID: 549437
• Molecular Formular: C17H25ClN4O
• Molecular Mass: 336.8596
• Monoisotopic Mass: 336.17168912
• SMILES: n1(c(nnc1)CNCc1cc(c(OC(CC)C)cc1)Cl)CCC
• Canonical SMILES: CCCn1cnnc1CNCc1ccc(c(c1)Cl)OC(CC)C
• InChI: InChI=1S/C17H25ClN4O/c1-4-8-22-12-20-21-17(22)11-19-10-14-6-7-16(15(18)9-14)23-13(3)5-2/h6-7,9,12-13,19H,4-5,8,10-11H2,1-3H3
• InChIKey: WFVXABRVFTYXCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(butan-2-yloxy)-3-chlorophenyl]methyl}[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC Traditional name: {[3-chloro-4-(sec-butoxy)phenyl]methyl}[(4-propyl-1,2,4-triazol-3-yl)methyl]amine
• Synonyms: (4-sec-butoxy-3-chlorobenzyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6757387
• LogD (pH = 7.4): 2.974026
• Log P: 3.0955977
• Molar Refractivity: 95.5453 cm^3
• Polarizability: 36.43334 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -2.58
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 9