methyl 4-({methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)benzoate

• ChemBase ID: 863970
• Molecular Formular: C26H32N4O3S
• Molecular Mass: 480.62228
• Monoisotopic Mass: 480.2195119
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1ccc(C(=O)OC)cc1)C)CC1OCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)C
• InChI: InChI=1S/C26H32N4O3S/c1-19-7-4-5-8-22(19)18-34-26-28-27-24(30(26)16-23-9-6-14-33-23)17-29(2)15-20-10-12-21(13-11-20)25(31)32-3/h4-5,7-8,10-13,23H,6,9,14-18H2,1-3H3
• InChIKey: YEULDTTXAMUVDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)benzoate
• IUPAC Traditional name: methyl 4-({methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl]amino}methyl)benzoate
• Synonyms: methyl 4-[(methyl{[5-[(2-methylbenzyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amino)methyl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.12542
• LogD (pH = 7.4): 4.709658
• Log P: 4.725686
• Molar Refractivity: 138.8232 cm^3
• Polarizability: 52.683517 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.76
• LOG S: -5.32
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 10