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

• ChemBase ID: 568087
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: n1(c(nnc1CCNC(=O)c1c2c(ccc1)cccc2)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C20H24N4OS/c1-14(2)13-26-20-23-22-18(24(20)3)11-12-21-19(25)17-10-6-8-15-7-4-5-9-16(15)17/h4-10,14H,11-13H2,1-3H3,(H,21,25)
• InChIKey: XBIOTMTVFYUTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.401209
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6693807
• LogD (pH = 7.4): 3.6694372
• Log P: 3.669438
• Molar Refractivity: 109.2156 cm^3
• Polarizability: 42.088474 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: 2.53
• LOG S: -6.55
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6