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

• ChemBase ID: 695769
• Molecular Formular: C22H23ClN4OS
• Molecular Mass: 426.96222
• Monoisotopic Mass: 426.12811006
• SMILES: n1(c(nnc1CNC(=O)C1CCC1)SCc1c(Cl)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C(C1CCC1)NCc1nnc(n1c1ccccc1C)SCc1ccccc1Cl
• InChI: InChI=1S/C22H23ClN4OS/c1-15-7-2-5-12-19(15)27-20(13-24-21(28)16-9-6-10-16)25-26-22(27)29-14-17-8-3-4-11-18(17)23/h2-5,7-8,11-12,16H,6,9-10,13-14H2,1H3,(H,24,28)
• InChIKey: MKIRSZCULYREEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.741194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0687194
• LogD (pH = 7.4): 5.0687313
• Log P: 5.068733
• Molar Refractivity: 130.207 cm^3
• Polarizability: 46.194256 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.7
• LOG S: -6.6
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7