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

• ChemBase ID: 434450
• Molecular Formular: C23H29N5O2S
• Molecular Mass: 439.57366
• Monoisotopic Mass: 439.20419619
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1cc(OC)ccc1)C)CC1OCCC1
• Canonical SMILES: COc1cccc(c1)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)C
• InChI: InChI=1S/C23H29N5O2S/c1-27(14-18-7-5-9-20(13-18)29-2)16-22-25-26-23(28(22)15-21-10-6-12-30-21)31-17-19-8-3-4-11-24-19/h3-5,7-9,11,13,21H,6,10,12,14-17H2,1-2H3
• InChIKey: YKKPQIQCKYUUCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9454089
• LogD (pH = 7.4): 2.6832247
• Log P: 2.70736
• Molar Refractivity: 125.6392 cm^3
• Polarizability: 48.119675 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: 0.76
• LOG S: -3.9
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 9