3-(4-hydroxyphenyl)-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide

• ChemBase ID: 484467
• Molecular Formular: C29H30N4O2S
• Molecular Mass: 498.6391
• Monoisotopic Mass: 498.20894722
• SMILES: n1(c(nnc1CNC(=O)C(Cc1ccc(cc1)O)c1ccccc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)C(c2ccccc2)Cc2ccc(cc2)O)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C29H30N4O2S/c1-3-16-33-27(31-32-29(33)36-20-23-9-7-8-21(2)17-23)19-30-28(35)26(24-10-5-4-6-11-24)18-22-12-14-25(34)15-13-22/h3-15,17,26,34H,1,16,18-20H2,2H3,(H,30,35)
• InChIKey: KZJMLDDHFKZDCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide
• Synonyms: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(4-hydroxyphenyl)-2-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.504658
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.96568
• LogD (pH = 7.4): 5.9623685
• Log P: 5.965749
• Molar Refractivity: 148.4411 cm^3
• Polarizability: 56.190716 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.48
• LOG S: -6.6
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 11