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

• ChemBase ID: 488697
• Molecular Formular: C25H28N6O2S
• Molecular Mass: 476.59382
• Monoisotopic Mass: 476.19944517
• SMILES: n1(c(nnc1CNC(=O)CCn1nc(cc1)C)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)CCn2ccc(n2)C)nnc1SCCc1ccccc1
• InChI: InChI=1S/C25H28N6O2S/c1-19-11-14-30(29-19)15-12-24(32)26-18-23-27-28-25(34-16-13-20-7-4-3-5-8-20)31(23)21-9-6-10-22(17-21)33-2/h3-11,14,17H,12-13,15-16,18H2,1-2H3,(H,26,32)
• InChIKey: BZMGNWVMIVFULJ-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-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• Synonyms: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 52.060566 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 13.170026
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3276205
• LogD (pH = 7.4): 3.3286958
• Log P: 3.32871
• Molar Refractivity: 157.2722 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 10
• H Acceptors: 7
• H Donor: 1
• Log P: 2.79
• LOG S: -7.16