5-methyl-N-{4-[4-(1H-1,2,4-triazol-1-yl)butanamido]phenyl}furan-2-carboxamide

• ChemBase ID: 464769
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(C(=O)Nc2ccc(NC(=O)CCCn3ncnc3)cc2)oc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)c1ccc(o1)C)CCCn1cncn1
• InChI: InChI=1S/C18H19N5O3/c1-13-4-9-16(26-13)18(25)22-15-7-5-14(6-8-15)21-17(24)3-2-10-23-12-19-11-20-23/h4-9,11-12H,2-3,10H2,1H3,(H,21,24)(H,22,25)
• InChIKey: XTLUAPUHMRMDRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{4-[4-(1H-1,2,4-triazol-1-yl)butanamido]phenyl}furan-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-{4-[4-(1,2,4-triazol-1-yl)butanamido]phenyl}furan-2-carboxamide
• Synonyms: 5-methyl-N-(4-{[4-(1H-1,2,4-triazol-1-yl)butanoyl]amino}phenyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.9880705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5039929
• LogD (pH = 7.4): 1.5042244
• Log P: 1.5042381
• Molar Refractivity: 111.0259 cm^3
• Polarizability: 35.704567 Å^3
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.4
• LOG S: -2.97
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 7