3-{[2-(1-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl](methyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase ID: 855906
• Molecular Formular: C18H30N4O2S
• Molecular Mass: 366.5214
• Monoisotopic Mass: 366.20894722
• SMILES: n1n(c(nc1C1CC1)CCN(C1CS(=O)(=O)CC1)C)C1CCCCC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CCc1nc(nn1C1CCCCC1)C1CC1
• InChI: InChI=1S/C18H30N4O2S/c1-21(16-10-12-25(23,24)13-16)11-9-17-19-18(14-7-8-14)20-22(17)15-5-3-2-4-6-15/h14-16H,2-13H2,1H3
• InChIKey: MABCYAKBEOCOTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(1-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl](methyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[2-(2-cyclohexyl-5-cyclopropyl-1,2,4-triazol-3-yl)ethyl](methyl)amino}-1λ^6-thiolane-1,1-dione
• Synonyms: N-[2-(1-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methyltetrahydrothiophen-3-amine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7043706
• LogD (pH = 7.4): 1.6820987
• Log P: 1.7320215
• Molar Refractivity: 110.2934 cm^3
• Polarizability: 39.013817 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.72
• LOG S: -1.48
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6