methyl 3-({1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)propanoate

• ChemBase ID: 401706
• Molecular Formular: C14H15ClN4O3
• Molecular Mass: 322.7469
• Monoisotopic Mass: 322.08326804
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nnn(c1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C14H15ClN4O3/c1-22-13(20)5-6-16-14(21)12-9-19(18-17-12)8-10-3-2-4-11(15)7-10/h2-4,7,9H,5-6,8H2,1H3,(H,16,21)
• InChIKey: RTNYFKNMOJEEDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)propanoate
• IUPAC Traditional name: methyl 3-({1-[(3-chlorophenyl)methyl]-1,2,3-triazol-4-yl}formamido)propanoate
• Synonyms: methyl N-{[1-(3-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.716052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6698042
• LogD (pH = 7.4): 1.669786
• Log P: 1.6698046
• Molar Refractivity: 91.892 cm^3
• Polarizability: 30.578503 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.54
• LOG S: -4.26
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 6