(furan-3-ylmethyl)(methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase ID: 668416
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1cocc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccncc1)Cc1ccoc1
• InChI: InChI=1S/C16H19N5OS/c1-20(9-14-5-8-22-11-14)10-15-18-19-16(21(15)2)23-12-13-3-6-17-7-4-13/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: QZOUEGIIUUTGJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-3-ylmethyl)(methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC Traditional name: (furan-3-ylmethyl)(methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• Synonyms: (3-furylmethyl)methyl({4-methyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1475998
• LogD (pH = 7.4): 1.7011628
• Log P: 1.7127719
• Molar Refractivity: 93.8585 cm^3
• Polarizability: 35.13839 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.22
• LOG S: -2.05
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 7