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

• ChemBase ID: 553211
• Molecular Formular: C25H26ClN5O2S
• Molecular Mass: 496.02424
• Monoisotopic Mass: 495.14957378
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1c(cc(cc1)OC)OC)C)c1cc(Cl)ccc1
• Canonical SMILES: COc1cc(OC)ccc1CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)C
• InChI: InChI=1S/C25H26ClN5O2S/c1-30(15-19-7-8-22(32-2)14-23(19)33-3)16-24-28-29-25(34-17-18-9-11-27-12-10-18)31(24)21-6-4-5-20(26)13-21/h4-14H,15-17H2,1-3H3
• InChIKey: IXEQHGIDTUATNS-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}[(2,4-dimethoxyphenyl)methyl]methylamine
• IUPAC Traditional name: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}[(2,4-dimethoxyphenyl)methyl]methylamine
• Synonyms: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(2,4-dimethoxybenzyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9737241
• LogD (pH = 7.4): 4.5082526
• Log P: 4.519187
• Molar Refractivity: 149.1732 cm^3
• Polarizability: 53.67916 Å^3
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.2
• LOG S: -6.05
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 8