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

• ChemBase ID: 794126
• Molecular Formular: C19H22ClN5OS2
• Molecular Mass: 435.99388
• Monoisotopic Mass: 435.09543003
• SMILES: n1(c(nnc1CNC(=O)c1nc(sc1)C)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2csc(n2)C)nnc1SCc1ccccc1Cl)C
• InChI: InChI=1S/C19H22ClN5OS2/c1-12(2)9-25-17(8-21-18(26)16-11-27-13(3)22-16)23-24-19(25)28-10-14-6-4-5-7-15(14)20/h4-7,11-12H,8-10H2,1-3H3,(H,21,26)
• InChIKey: YKHOEHYGXZLXDZ-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]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: N-({5-[(2-chlorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.474247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9391437
• LogD (pH = 7.4): 3.9391737
• Log P: 3.9391742
• Molar Refractivity: 116.7605 cm^3
• Polarizability: 43.793446 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: 3.68
• LOG S: -6.7
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7