(1S)-1-[3-(cyclopropylmethyl)-1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethan-1-amine

• ChemBase ID: 848889
• Molecular Formular: C17H19FN6
• Molecular Mass: 326.3713632
• Monoisotopic Mass: 326.16552286
• SMILES: c1(n(nc(n1)CC1CC1)c1cc(F)ccc1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1[C@H](Cc1c[nH]cn1)N)CC1CC1
• InChI: InChI=1S/C17H19FN6/c18-12-2-1-3-14(7-12)24-17(15(19)8-13-9-20-10-21-13)22-16(23-24)6-11-4-5-11/h1-3,7,9-11,15H,4-6,8,19H2,(H,20,21)/t15-/m0/s1
• InChIKey: FFKGYDDGCODXCY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[3-(cyclopropylmethyl)-1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-[5-(cyclopropylmethyl)-2-(3-fluorophenyl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-4-yl)ethanamine
• Synonyms: (1S)-1-[3-(cyclopropylmethyl)-1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.331789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7274925
• LogD (pH = 7.4): 1.556701
• Log P: 2.2535725
• Molar Refractivity: 89.6992 cm^3
• Polarizability: 34.280205 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -2.17
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 6