methyl 2-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]formamido}-4-(methylsulfanyl)butanoate

• ChemBase ID: 401973
• Molecular Formular: C22H24N4O3S
• Molecular Mass: 424.51596
• Monoisotopic Mass: 424.15691165
• SMILES: n1(nnc(c1)C(=O)NC(C(=O)OC)CCSC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O3S/c1-29-22(28)18(13-14-30-2)23-21(27)19-15-26(25-24-19)20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18,20H,13-14H2,1-2H3,(H,23,27)
• InChIKey: YWINQNATNQCNBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]formamido}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl 2-{[1-(diphenylmethyl)-1,2,3-triazol-4-yl]formamido}-4-(methylsulfanyl)butanoate
• Synonyms: methyl N-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}methioninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.754483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8331797
• LogD (pH = 7.4): 3.833163
• Log P: 3.83318
• Molar Refractivity: 128.2532 cm^3
• Polarizability: 44.927536 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.52
• LOG S: -6.63
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 8