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

• ChemBase ID: 349256
• Molecular Formular: C24H31N5O3S
• Molecular Mass: 469.59964
• Monoisotopic Mass: 469.21476088
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1cc(cc(c1)OC)OC)C)CC1OCCC1
• Canonical SMILES: COc1cc(CN(Cc2nnc(n2CC2CCCO2)SCc2ccccn2)C)cc(c1)OC
• InChI: InChI=1S/C24H31N5O3S/c1-28(14-18-11-21(30-2)13-22(12-18)31-3)16-23-26-27-24(29(23)15-20-8-6-10-32-20)33-17-19-7-4-5-9-25-19/h4-5,7,9,11-13,20H,6,8,10,14-17H2,1-3H3
• InChIKey: OVBLZJKUCCBKAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.9546713
• LogD (pH = 7.4): 2.5347106
• Log P: 2.5496888
• Molar Refractivity: 132.1024 cm^3
• Polarizability: 50.642036 Å^3
• Polar Surface Area: 74.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.85
• LOG S: -3.89
• Polar Surface Area: 74.53 Å^2
• Rotatable Bonds: 9