{[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)(3-phenylpropyl)amine

• ChemBase ID: 726586
• Molecular Formular: C25H26ClN5S
• Molecular Mass: 464.02544
• Monoisotopic Mass: 463.15974454
• SMILES: n1(c(nnc1SCc1ccncc1)CN(CCCc1ccccc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)CCCc1ccccc1
• InChI: InChI=1S/C25H26ClN5S/c1-30(16-6-9-20-7-3-2-4-8-20)18-24-28-29-25(32-19-21-12-14-27-15-13-21)31(24)23-11-5-10-22(26)17-23/h2-5,7-8,10-15,17H,6,9,16,18-19H2,1H3
• InChIKey: CPBXTZVUWONYSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)(3-phenylpropyl)amine
• IUPAC Traditional name: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)(3-phenylpropyl)amine
• Synonyms: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl(3-phenylpropyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6699004
• LogD (pH = 7.4): 5.3178997
• Log P: 5.5677595
• Molar Refractivity: 145.6028 cm^3
• Polarizability: 52.27065 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.29
• LOG S: -6.78
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 10