methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)(2-phenylpropyl)amine

• ChemBase ID: 573982
• Molecular Formular: C22H28N4OS
• Molecular Mass: 396.54892
• Monoisotopic Mass: 396.19838254
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(CC(c1ccccc1)C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)CC(c1ccccc1)C
• InChI: InChI=1S/C22H28N4OS/c1-18(19-10-6-4-7-11-19)16-25(2)17-21-23-24-22(26(21)3)28-15-14-27-20-12-8-5-9-13-20/h4-13,18H,14-17H2,1-3H3
• InChIKey: MWOWPGYKTGPHHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)(2-phenylpropyl)amine
• IUPAC Traditional name: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)(2-phenylpropyl)amine
• Synonyms: N-methyl-N-({4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-phenyl-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3186734
• LogD (pH = 7.4): 3.909641
• Log P: 4.207502
• Molar Refractivity: 118.8222 cm^3
• Polarizability: 45.312084 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.41
• LOG S: -4.95
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 10