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

• ChemBase ID: 707691
• Molecular Formular: C19H20FN7O
• Molecular Mass: 381.4068032
• Monoisotopic Mass: 381.17133652
• SMILES: c1([nH]c(NC(=O)N2CCN(c3nc(ccc3)C)CC2)nn1)c1c(F)cccc1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)Nc1nnc([nH]1)c1ccccc1F
• InChI: InChI=1S/C19H20FN7O/c1-13-5-4-8-16(21-13)26-9-11-27(12-10-26)19(28)23-18-22-17(24-25-18)14-6-2-3-7-15(14)20/h2-8H,9-12H2,1H3,(H2,22,23,24,25,28)
• InChIKey: LWBCKCWDARGKKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5772505
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8280645
• LogD (pH = 7.4): 1.866658
• Log P: 1.807481
• Molar Refractivity: 116.6501 cm^3
• Polarizability: 38.651268 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: 2.07
• LOG S: -3.75
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 3