N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 836073
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C22H22N6O/c1-17-23-13-15-27(17)14-12-20(18-8-4-2-5-9-18)24-22(29)21-16-28(26-25-21)19-10-6-3-7-11-19/h2-11,13,15-16,20H,12,14H2,1H3,(H,24,29)
• InChIKey: MQKHQQPZXTYLGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.728348
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9996871
• LogD (pH = 7.4): 2.7676167
• Log P: 3.0125468
• Molar Refractivity: 111.9092 cm^3
• Polarizability: 42.6583 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -4.32
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7