N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 497913
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: n1(c(ncc1)C)c1ccc(CNC(=O)c2cc(n3cnnc3)ccc2)cc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H18N6O/c1-15-21-9-10-26(15)18-7-5-16(6-8-18)12-22-20(27)17-3-2-4-19(11-17)25-13-23-24-14-25/h2-11,13-14H,12H2,1H3,(H,22,27)
• InChIKey: DYANKOOJZDMIDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2587805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5086543
• LogD (pH = 7.4): 1.3267579
• Log P: 1.4609773
• Molar Refractivity: 125.1994 cm^3
• Polarizability: 39.649326 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -3.58
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5