N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2-methylpropanamide

• ChemBase ID: 348380
• Molecular Formular: C22H32N4OS
• Molecular Mass: 400.58068
• Monoisotopic Mass: 400.22968266
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)C(C)C)Cc1ccccc1)C
• Canonical SMILES: CC(C(=O)NC(c1nnc(n1C)SCC1CCCCC1)Cc1ccccc1)C
• InChI: InChI=1S/C22H32N4OS/c1-16(2)21(27)23-19(14-17-10-6-4-7-11-17)20-24-25-22(26(20)3)28-15-18-12-8-5-9-13-18/h4,6-7,10-11,16,18-19H,5,8-9,12-15H2,1-3H3,(H,23,27)
• InChIKey: QHVDHGSZQSJHMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2-methylpropanamide
• IUPAC Traditional name: N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-2-phenylethyl)-2-methylpropanamide
• Synonyms: N-(1-{5-[(cyclohexylmethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.950193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9273405
• LogD (pH = 7.4): 4.9273653
• Log P: 4.9273667
• Molar Refractivity: 117.7106 cm^3
• Polarizability: 45.107857 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.48
• LOG S: -6.96
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7