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

• ChemBase ID: 531162
• Molecular Formular: C29H28N6O2S
• Molecular Mass: 524.63662
• Monoisotopic Mass: 524.19944517
• SMILES: n1(c(nnc1CNC(=O)c1cc(Cn2nccc2)ccc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2cccc(c2)Cn2cccn2)nnc1SCCc1ccccc1
• InChI: InChI=1S/C29H28N6O2S/c1-37-26-13-6-12-25(19-26)35-27(32-33-29(35)38-17-14-22-8-3-2-4-9-22)20-30-28(36)24-11-5-10-23(18-24)21-34-16-7-15-31-34/h2-13,15-16,18-19H,14,17,20-21H2,1H3,(H,30,36)
• InChIKey: VNLSFUMLQSSIOJ-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}-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.719144
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.864262
• LogD (pH = 7.4): 4.864398
• Log P: 4.8644
• Molar Refractivity: 173.7655 cm^3
• Polarizability: 57.753162 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.66
• LOG S: -8.69
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 10