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

• ChemBase ID: 401969
• Molecular Formular: C19H25ClN4OS
• Molecular Mass: 392.946
• Monoisotopic Mass: 392.14376012
• SMILES: n1(c(nnc1CNC(=O)CCC=C)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: C=CCCC(=O)NCc1nnc(n1CC(C)C)SCc1ccccc1Cl
• InChI: InChI=1S/C19H25ClN4OS/c1-4-5-10-18(25)21-11-17-22-23-19(24(17)12-14(2)3)26-13-15-8-6-7-9-16(15)20/h4,6-9,14H,1,5,10-13H2,2-3H3,(H,21,25)
• InChIKey: TXWMRWKHIHLJPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]pent-4-enamide
• IUPAC Traditional name: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]pent-4-enamide
• Synonyms: N-({5-[(2-chlorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.834597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2029495
• LogD (pH = 7.4): 4.2029753
• Log P: 4.202977
• Molar Refractivity: 110.6859 cm^3
• Polarizability: 41.93946 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -5.58
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 9