N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 608214
• Molecular Formular: C15H18N6O3S
• Molecular Mass: 362.40682
• Monoisotopic Mass: 362.11610947
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCc2n(cnc2)CCOC)cc1
• Canonical SMILES: COCCn1cncc1CNC(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C15H18N6O3S/c1-23-5-4-21-10-16-6-11(21)7-17-14(22)13-3-2-12(24-13)8-25-15-18-9-19-20-15/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: AASNGKFHHVHKMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9746065
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0595236
• LogD (pH = 7.4): -0.73648953
• Log P: -0.57115215
• Molar Refractivity: 95.9056 cm^3
• Polarizability: 34.978504 Å^3
• Polar Surface Area: 110.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.15
• LOG S: -2.17
• Polar Surface Area: 110.86 Å^2
• Rotatable Bonds: 9