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

• ChemBase ID: 572943
• Molecular Formular: C24H25N5OS
• Molecular Mass: 431.5532
• Monoisotopic Mass: 431.17798145
• SMILES: n1(c(nnc1CNC(=O)c1c2c(ccc1)cccc2)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2cccc3c2cccc3)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C24H25N5OS/c1-17(2)15-29-22(27-28-24(29)31-16-18-10-12-25-13-11-18)14-26-23(30)21-9-5-7-19-6-3-4-8-20(19)21/h3-13,17H,14-16H2,1-2H3,(H,26,30)
• InChIKey: BOFXNWOTPJEBMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.214444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8273177
• LogD (pH = 7.4): 3.9375665
• Log P: 3.939226
• Molar Refractivity: 126.9719 cm^3
• Polarizability: 48.94203 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.7
• LOG S: -6.83
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7