N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-4-methylpiperazine-1-carboxamide

• ChemBase ID: 328617
• Molecular Formular: C21H23FN6O
• Molecular Mass: 394.4453232
• Monoisotopic Mass: 394.19173761
• SMILES: c1(c(nc([nH]1)CNC(=O)N1CCN(CC1)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C21H23FN6O/c1-27-9-11-28(12-10-27)21(29)24-14-18-25-19(15-5-4-6-16(22)13-15)20(26-18)17-7-2-3-8-23-17/h2-8,13H,9-12,14H2,1H3,(H,24,29)(H,25,26)
• InChIKey: AXEOZPAZKHOLBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-4-methylpiperazine-1-carboxamide
• IUPAC Traditional name: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-4-methylpiperazine-1-carboxamide
• Synonyms: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-4-methylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.914773
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18785678
• LogD (pH = 7.4): 1.5925305
• Log P: 1.7446655
• Molar Refractivity: 108.2426 cm^3
• Polarizability: 43.826527 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.85
• LOG S: -4.51
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 4