(1R,3S)-3-amino-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclohexane-1-carboxamide

• ChemBase ID: 847001
• Molecular Formular: C22H24FN5O
• Molecular Mass: 393.4572632
• Monoisotopic Mass: 393.19648863
• SMILES: c1(c(nc([nH]1)CNC(=O)[C@H]1C[C@@H](N)CCC1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C22H24FN5O/c23-16-7-3-5-14(11-16)20-21(18-9-1-2-10-25-18)28-19(27-20)13-26-22(29)15-6-4-8-17(24)12-15/h1-3,5,7,9-11,15,17H,4,6,8,12-13,24H2,(H,26,29)(H,27,28)/t15-,17+/m1/s1
• InChIKey: TXGWFXVEROQZNC-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-amino-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,3S)-3-amino-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclohexane-1-carboxamide
• Synonyms: (1R*,3S*)-3-amino-N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.995772
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.64804393
• LogD (pH = 7.4): -0.21743082
• Log P: 2.0492399
• Molar Refractivity: 108.2516 cm^3
• Polarizability: 44.541836 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.48
• LOG S: -4.19
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5