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

• ChemBase ID: 625385
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1oc(cc1)C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)Cc1ccc(o1)C
• InChI: InChI=1S/C19H24N4O2S/c1-15-9-10-17(25-15)13-22(2)14-18-20-21-19(23(18)3)26-12-11-24-16-7-5-4-6-8-16/h4-10H,11-14H2,1-3H3
• InChIKey: WFKQBCBPFBZMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.303809
• LogD (pH = 7.4): 2.801617
• Log P: 2.8136759
• Molar Refractivity: 107.1362 cm^3
• Polarizability: 40.322697 Å^3
• Polar Surface Area: 56.32 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: 1.97
• LOG S: -4.19
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 9