2,4-dichloro-3-({methyl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenol

• ChemBase ID: 529509
• Molecular Formular: C14H18Cl2N4O
• Molecular Mass: 329.22492
• Monoisotopic Mass: 328.08576658
• SMILES: c1(n(cnn1)CCC)CN(Cc1c(c(ccc1Cl)O)Cl)C
• Canonical SMILES: CCCn1cnnc1CN(Cc1c(Cl)ccc(c1Cl)O)C
• InChI: InChI=1S/C14H18Cl2N4O/c1-3-6-20-9-17-18-13(20)8-19(2)7-10-11(15)4-5-12(21)14(10)16/h4-5,9,21H,3,6-8H2,1-2H3
• InChIKey: RDZRSJIAUPPKIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-({methyl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenol
• IUPAC Traditional name: 2,4-dichloro-3-({methyl[(4-propyl-1,2,4-triazol-3-yl)methyl]amino}methyl)phenol
• Synonyms: 2,4-dichloro-3-({methyl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3748446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6152353
• LogD (pH = 7.4): 2.3299575
• Log P: 2.6408908
• Molar Refractivity: 87.4711 cm^3
• Polarizability: 32.7583 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -2.83
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6