(1s,4s)-4-{4-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine

• ChemBase ID: 858663
• Molecular Formular: C18H23N7
• Molecular Mass: 337.42212
• Monoisotopic Mass: 337.20149377
• SMILES: c1(c2n(ncn2)CCc2ccccc2)nnn(c1)[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)c1ncnn1CCc1ccccc1
• InChI: InChI=1S/C18H23N7/c19-15-6-8-16(9-7-15)25-12-17(22-23-25)18-20-13-21-24(18)11-10-14-4-2-1-3-5-14/h1-5,12-13,15-16H,6-11,19H2/t15-,16+
• InChIKey: OAUFGPPHXSAKJQ-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-{4-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC Traditional name: (1s,4s)-4-{4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• Synonyms: (cis-4-{4-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}cyclohexyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5369104
• LogD (pH = 7.4): -0.250155
• Log P: 2.4909956
• Molar Refractivity: 129.8343 cm^3
• Polarizability: 37.36056 Å^3
• Polar Surface Area: 87.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -1.99
• Polar Surface Area: 87.44 Å^2
• Rotatable Bonds: 5