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

• ChemBase ID: 722652
• Molecular Formular: C15H15N5O2S
• Molecular Mass: 329.3769
• Monoisotopic Mass: 329.09464575
• SMILES: n1(c(nnc1CNC(=O)c1occc1)SCc1ncccc1)C
• Canonical SMILES: O=C(c1ccco1)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C15H15N5O2S/c1-20-13(9-17-14(21)12-6-4-8-22-12)18-19-15(20)23-10-11-5-2-3-7-16-11/h2-8H,9-10H2,1H3,(H,17,21)
• InChIKey: ZEZLGHLPTWQXNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.853228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6157937
• LogD (pH = 7.4): 0.6392998
• Log P: 0.6396086
• Molar Refractivity: 88.7446 cm^3
• Polarizability: 32.822544 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.75
• LOG S: -4.5
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6