N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase ID: 752065
• Molecular Formular: C20H19N7O
• Molecular Mass: 373.41116
• Monoisotopic Mass: 373.16510826
• SMILES: n1(c2cc(C(=O)NC(CCn3cncc3)c3ccccc3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NC(c1ccccc1)CCn1ccnc1
• InChI: InChI=1S/C20H19N7O/c28-20(17-6-8-22-19(12-17)27-14-23-24-15-27)25-18(16-4-2-1-3-5-16)7-10-26-11-9-21-13-26/h1-6,8-9,11-15,18H,7,10H2,(H,25,28)
• InChIKey: LPTABOQOJFSMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)-1-phenylpropyl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.619155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.44504327
• LogD (pH = 7.4): 0.9095394
• Log P: 0.97818696
• Molar Refractivity: 117.443 cm^3
• Polarizability: 39.332893 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.88
• LOG S: -2.67
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7