N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-1-phenylcyclohexane-1-carboxamide

• ChemBase ID: 527533
• Molecular Formular: C23H27N5OS
• Molecular Mass: 421.55838
• Monoisotopic Mass: 421.19363151
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccccc2)CCCCC1)SCc1ncccc1)C
• Canonical SMILES: Cn1c(nnc1SCc1ccccn1)CNC(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C23H27N5OS/c1-28-20(26-27-22(28)30-17-19-12-6-9-15-24-19)16-25-21(29)23(13-7-3-8-14-23)18-10-4-2-5-11-18/h2,4-6,9-12,15H,3,7-8,13-14,16-17H2,1H3,(H,25,29)
• InChIKey: HSORXKPLEKGWQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-1-phenylcyclohexane-1-carboxamide
• IUPAC Traditional name: N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-1-phenylcyclohexane-1-carboxamide
• Synonyms: N-({4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1-phenylcyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.956834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.504693
• LogD (pH = 7.4): 3.5281982
• Log P: 3.528508
• Molar Refractivity: 121.4814 cm^3
• Polarizability: 46.433743 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.52
• LOG S: -6.48
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7