N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-2-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 430828
• Molecular Formular: C28H26N6O2S
• Molecular Mass: 510.61004
• Monoisotopic Mass: 510.1837951
• SMILES: n1(c(nnc1CNC(=O)c1c(n2nccc2)cccc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2ccccc2n2cccn2)nnc1SCCc1ccccc1
• InChI: InChI=1S/C28H26N6O2S/c1-36-23-12-7-11-22(19-23)34-26(31-32-28(34)37-18-15-21-9-3-2-4-10-21)20-29-27(35)24-13-5-6-14-25(24)33-17-8-16-30-33/h2-14,16-17,19H,15,18,20H2,1H3,(H,29,35)
• InChIKey: DBFGZWCSJXJRMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-2-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-2-(pyrazol-1-yl)benzamide
• Synonyms: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.923805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7978144
• LogD (pH = 7.4): 4.7978845
• Log P: 4.7978854
• Molar Refractivity: 158.6112 cm^3
• Polarizability: 56.67991 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.55
• LOG S: -8.55
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 9