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

• ChemBase ID: 722650
• Molecular Formular: C25H21ClFN5OS
• Molecular Mass: 493.9835432
• Monoisotopic Mass: 493.11393722
• SMILES: n1(c(nnc1CNC(=O)C1(CC1)c1ccc(cc1)Cl)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)C2(CC2)c2ccc(cc2)Cl)nnc1SCc1ccncc1
• InChI: InChI=1S/C25H21ClFN5OS/c26-19-3-1-18(2-4-19)25(11-12-25)23(33)29-15-22-30-31-24(34-16-17-9-13-28-14-10-17)32(22)21-7-5-20(27)6-8-21/h1-10,13-14H,11-12,15-16H2,(H,29,33)
• InChIKey: ZSGIHYJWPOUTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.797356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.613696
• LogD (pH = 7.4): 4.7239165
• Log P: 4.725591
• Molar Refractivity: 143.2203 cm^3
• Polarizability: 50.944912 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: 2.58
• LOG S: -7.61
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8