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

• ChemBase ID: 603129
• Molecular Formular: C20H30N4OS
• Molecular Mass: 374.5434
• Monoisotopic Mass: 374.2140326
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(CC1CCCCC1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)CC1CCCCC1
• InChI: InChI=1S/C20H30N4OS/c1-23(15-17-9-5-3-6-10-17)16-19-21-22-20(24(19)2)26-14-13-25-18-11-7-4-8-12-18/h4,7-8,11-12,17H,3,5-6,9-10,13-16H2,1-2H3
• InChIKey: FQQZFVFDZAEYDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0026312
• LogD (pH = 7.4): 3.6180527
• Log P: 3.943678
• Molar Refractivity: 110.728 cm^3
• Polarizability: 42.422867 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.56
• LOG S: -4.68
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 9