5-(methoxymethyl)-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide

• ChemBase ID: 769012
• Molecular Formular: C21H24N4O3S
• Molecular Mass: 412.50526
• Monoisotopic Mass: 412.15691165
• SMILES: n1(c(nnc1CNC(=O)c1oc(cc1)COC)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2ccc(o2)COC)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C21H24N4O3S/c1-4-10-25-19(12-22-20(26)18-9-8-17(28-18)13-27-3)23-24-21(25)29-14-16-7-5-6-15(2)11-16/h4-9,11H,1,10,12-14H2,2-3H3,(H,22,26)
• InChIKey: OOGKZMDCVZNVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide
• IUPAC Traditional name: 5-(methoxymethyl)-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide
• Synonyms: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-5-(methoxymethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.699104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0237885
• LogD (pH = 7.4): 3.0238137
• Log P: 3.0238142
• Molar Refractivity: 116.9738 cm^3
• Polarizability: 43.34017 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.79
• LOG S: -6.18
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 9