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

• ChemBase ID: 789711
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: n1(c(nnc1CNC(=O)CCC=C)SCc1ccncc1)CC(C)C
• Canonical SMILES: C=CCCC(=O)NCc1nnc(n1CC(C)C)SCc1ccncc1
• InChI: InChI=1S/C18H25N5OS/c1-4-5-6-17(24)20-11-16-21-22-18(23(16)12-14(2)3)25-13-15-7-9-19-10-8-15/h4,7-10,14H,1,5-6,11-13H2,2-3H3,(H,20,24)
• InChIKey: UMUXJPJCTQCKDP-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}pent-4-enamide
• IUPAC Traditional name: N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}pent-4-enamide
• Synonyms: N-({4-isobutyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.293383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2693517
• LogD (pH = 7.4): 2.3796
• Log P: 2.38126
• Molar Refractivity: 103.7242 cm^3
• Polarizability: 39.17037 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.75
• LOG S: -4.61
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 9