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

• ChemBase ID: 367662
• Molecular Formular: C21H30N4OS
• Molecular Mass: 386.5541
• Monoisotopic Mass: 386.2140326
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccccc2)CCCCC1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CNC(=O)C1(CCCCC1)c1ccccc1)C
• InChI: InChI=1S/C21H30N4OS/c1-16(2)15-27-20-24-23-18(25(20)3)14-22-19(26)21(12-8-5-9-13-21)17-10-6-4-7-11-17/h4,6-7,10-11,16H,5,8-9,12-15H2,1-3H3,(H,22,26)
• InChIKey: XZXHEETXYROLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.311363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.392064
• LogD (pH = 7.4): 4.3920937
• Log P: 4.3920946
• Molar Refractivity: 113.1937 cm^3
• Polarizability: 43.263687 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -6.21
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6