1-[(diethylcarbamoyl)methyl]-N-[(3-phenylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 489411
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCc1cc(c2ccccc2)ccc1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCc1cccc(c1)c1ccccc1)CC
• InChI: InChI=1S/C22H25N5O2/c1-3-26(4-2)21(28)16-27-15-20(24-25-27)22(29)23-14-17-9-8-12-19(13-17)18-10-6-5-7-11-18/h5-13,15H,3-4,14,16H2,1-2H3,(H,23,29)
• InChIKey: XHDGGZYZLAGGGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(diethylcarbamoyl)methyl]-N-[(3-phenylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(diethylcarbamoyl)methyl]-N-[(3-phenylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-(3-biphenylylmethyl)-1-[2-(diethylamino)-2-oxoethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.68089
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6841035
• LogD (pH = 7.4): 2.6840837
• Log P: 2.684104
• Molar Refractivity: 123.8677 cm^3
• Polarizability: 43.735313 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.31
• LOG S: -5.14
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6