(1R,3S)-3-[1-butyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]cyclopentan-1-amine

• ChemBase ID: 523152
• Molecular Formular: C19H28N4
• Molecular Mass: 312.45242
• Monoisotopic Mass: 312.23139692
• SMILES: c1(nc(nn1CCCC)CCc1ccccc1)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: CCCCn1nc(nc1[C@H]1CC[C@H](C1)N)CCc1ccccc1
• InChI: InChI=1S/C19H28N4/c1-2-3-13-23-19(16-10-11-17(20)14-16)21-18(22-23)12-9-15-7-5-4-6-8-15/h4-8,16-17H,2-3,9-14,20H2,1H3/t16-,17+/m0/s1
• InChIKey: CBNYABNZRNIFDL-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-[1-butyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]cyclopentan-1-amine
• IUPAC Traditional name: (1R,3S)-3-[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclopentan-1-amine
• Synonyms: (1R*,3S*)-3-[1-butyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]cyclopentanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7863919
• LogD (pH = 7.4): 1.2712218
• Log P: 3.9880264
• Molar Refractivity: 106.3253 cm^3
• Polarizability: 36.59993 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.23
• LOG S: -3.23
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 7