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

• ChemBase ID: 847120
• Molecular Formular: C23H26ClN5OS
• Molecular Mass: 456.00344
• Monoisotopic Mass: 455.15465916
• SMILES: n1(c(nnc1CNC(=O)C1(CC1)c1ccc(cc1)Cl)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)C2(CC2)c2ccc(cc2)Cl)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C23H26ClN5OS/c1-16(2)14-29-20(27-28-22(29)31-15-17-7-11-25-12-8-17)13-26-21(30)23(9-10-23)18-3-5-19(24)6-4-18/h3-8,11-12,16H,9-10,13-15H2,1-2H3,(H,26,30)
• InChIKey: WQCSBMCFVXSQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.365733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.057326
• LogD (pH = 7.4): 4.1675706
• Log P: 4.169234
• Molar Refractivity: 126.6512 cm^3
• Polarizability: 48.301334 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.01
• LOG S: -7.07
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8