(1R,2S)-N1-tert-butyl-N2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclohexane-1,2-dicarboxamide

• ChemBase ID: 417577
• Molecular Formular: C16H27N5O2S
• Molecular Mass: 353.48288
• Monoisotopic Mass: 353.18854613
• SMILES: n1c([nH]nc1)SCCNC(=O)[C@@H]1[C@H](C(=O)NC(C)(C)C)CCCC1
• Canonical SMILES: O=C([C@H]1CCCC[C@H]1C(=O)NC(C)(C)C)NCCSc1ncn[nH]1
• InChI: InChI=1S/C16H27N5O2S/c1-16(2,3)20-14(23)12-7-5-4-6-11(12)13(22)17-8-9-24-15-18-10-19-21-15/h10-12H,4-9H2,1-3H3,(H,17,22)(H,20,23)(H,18,19,21)/t11-,12+/m0/s1
• InChIKey: IZQGCVFLURZVAV-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N1-tert-butyl-N2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1R,2S)-N1-tert-butyl-N2-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]cyclohexane-1,2-dicarboxamide
• Synonyms: (1R*,2S*)-N-(tert-butyl)-N'-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]cyclohexane-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.407513
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4672714
• LogD (pH = 7.4): 1.185517
• Log P: 1.4724945
• Molar Refractivity: 96.7151 cm^3
• Polarizability: 36.831814 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.08
• LOG S: -3.55
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 7