methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)[(6-methylpyridin-2-yl)methyl]amine

• ChemBase ID: 485465
• Molecular Formular: C20H25N5OS
• Molecular Mass: 383.5104
• Monoisotopic Mass: 383.17798145
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1nc(ccc1)C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)Cc1cccc(n1)C
• InChI: InChI=1S/C20H25N5OS/c1-16-8-7-9-17(21-16)14-24(2)15-19-22-23-20(25(19)3)27-13-12-26-18-10-5-4-6-11-18/h4-11H,12-15H2,1-3H3
• InChIKey: ZRNROTBZRWWPJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)[(6-methylpyridin-2-yl)methyl]amine
• IUPAC Traditional name: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)[(6-methylpyridin-2-yl)methyl]amine
• Synonyms: N-methyl-1-{4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}-N-[(6-methyl-2-pyridinyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3585932
• LogD (pH = 7.4): 2.5460515
• Log P: 2.5490375
• Molar Refractivity: 111.508 cm^3
• Polarizability: 42.55877 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.29
• LOG S: -4.12
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 9