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

• ChemBase ID: 438339
• Molecular Formular: C21H30N4OS
• Molecular Mass: 386.5541
• Monoisotopic Mass: 386.2140326
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)CC)Cc1ccccc1)C
• Canonical SMILES: CCC(=O)NC(c1nnc(n1C)SCC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C21H30N4OS/c1-3-19(26)22-18(14-16-10-6-4-7-11-16)20-23-24-21(25(20)2)27-15-17-12-8-5-9-13-17/h4,6-7,10-11,17-18H,3,5,8-9,12-15H2,1-2H3,(H,22,26)
• InChIKey: WUHVFHBORKQSGA-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)propanamide
• IUPAC Traditional name: N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-2-phenylethyl)propanamide
• Synonyms: N-(1-{5-[(cyclohexylmethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.967665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3843546
• LogD (pH = 7.4): 4.3843794
• Log P: 4.384381
• Molar Refractivity: 113.1361 cm^3
• Polarizability: 43.26541 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: 3.18
• LOG S: -6.55
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7