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

• ChemBase ID: 438518
• Molecular Formular: C14H14ClFN4O3
• Molecular Mass: 340.7373632
• Monoisotopic Mass: 340.07384623
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C14H14ClFN4O3/c1-23-13(21)4-5-17-14(22)12-8-20(19-18-12)7-9-2-3-10(16)6-11(9)15/h2-3,6,8H,4-5,7H2,1H3,(H,17,22)
• InChIKey: FHOAKNIGGHZCAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.715963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8125062
• LogD (pH = 7.4): 1.812488
• Log P: 1.8125066
• Molar Refractivity: 92.1084 cm^3
• Polarizability: 30.375605 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: 1.68
• LOG S: -4.14
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 6