(1S,3R)-3-{1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}cyclohexan-1-amine

• ChemBase ID: 754094
• Molecular Formular: C15H19FN4
• Molecular Mass: 274.3365632
• Monoisotopic Mass: 274.15937485
• SMILES: n1(c(ncn1)[C@H]1C[C@@H](N)CCC1)Cc1ccc(F)cc1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)c1ncnn1Cc1ccc(cc1)F
• InChI: InChI=1S/C15H19FN4/c16-13-6-4-11(5-7-13)9-20-15(18-10-19-20)12-2-1-3-14(17)8-12/h4-7,10,12,14H,1-3,8-9,17H2/t12-,14+/m1/s1
• InChIKey: YRNQKOIJNGIRQF-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-{1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}cyclohexan-1-amine
• IUPAC Traditional name: (1S,3R)-3-{2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl}cyclohexan-1-amine
• Synonyms: (1S*,3R*)-3-[1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]cyclohexanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.701252
• LogD (pH = 7.4): -0.32677868
• Log P: 2.324728
• Molar Refractivity: 87.9344 cm^3
• Polarizability: 29.033133 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.59
• LOG S: -1.55
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3