2-{[3-({[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}carbamoyl)phenyl]amino}acetic acid

• ChemBase ID: 466650
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: n1(ncnc1)c1c(CNC(=O)c2cc(NCC(=O)O)ccc2)cccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C18H17N5O3/c24-17(25)10-20-15-6-3-5-13(8-15)18(26)21-9-14-4-1-2-7-16(14)23-12-19-11-22-23/h1-8,11-12,20H,9-10H2,(H,21,26)(H,24,25)
• InChIKey: DQDIPWHDVXVERT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-({[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}carbamoyl)phenyl]amino}acetic acid
• IUPAC Traditional name: {[3-({[2-(1,2,4-triazol-1-yl)phenyl]methyl}carbamoyl)phenyl]amino}acetic acid
• Synonyms: {[3-({[2-(1H-1,2,4-triazol-1-yl)benzyl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4582968
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.5903122
• LogD (pH = 7.4): -2.116462
• Log P: 0.35786518
• Molar Refractivity: 98.4599 cm^3
• Polarizability: 36.14174 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.69
• LOG S: -3.21
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 7