4-{5-[(carbamoylamino)methyl]-1-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase ID: 607627
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: n1n(c(nc1c1ccc(C(=O)N)cc1)CNC(=O)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CNC(=O)N)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C18H18N6O3/c1-27-14-8-6-13(7-9-14)24-15(10-21-18(20)26)22-17(23-24)12-4-2-11(3-5-12)16(19)25/h2-9H,10H2,1H3,(H2,19,25)(H3,20,21,26)
• InChIKey: QMIQXCNACQEXDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(carbamoylamino)methyl]-1-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC Traditional name: 4-{5-[(carbamoylamino)methyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl}benzamide
• Synonyms: 4-[5-{[(aminocarbonyl)amino]methyl}-1-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.805156
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1670225
• LogD (pH = 7.4): 1.1670249
• Log P: 1.1670251
• Molar Refractivity: 110.4674 cm^3
• Polarizability: 38.181664 Å^3
• Polar Surface Area: 138.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.58
• LOG S: -3.22
• Polar Surface Area: 138.15 Å^2
• Rotatable Bonds: 6