N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide

• ChemBase ID: 824300
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: n1c([nH]c(n1)C)c1ccc(NC(=O)N2CCN(c3nc(ccc3)C)CC2)cc1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)Nc1ccc(cc1)c1nnc([nH]1)C
• InChI: InChI=1S/C20H23N7O/c1-14-4-3-5-18(21-14)26-10-12-27(13-11-26)20(28)23-17-8-6-16(7-9-17)19-22-15(2)24-25-19/h3-9H,10-13H2,1-2H3,(H,23,28)(H,22,24,25)
• InChIKey: AZAWRTNNMRPYSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide
• Synonyms: 4-(6-methylpyridin-2-yl)-N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.58858
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12776273
• LogD (pH = 7.4): 1.4234949
• Log P: 1.6400712
• Molar Refractivity: 121.4011 cm^3
• Polarizability: 40.705257 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.48
• LOG S: -2.36
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 3