N-(3-aminopropyl)-2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide

• ChemBase ID: 571053
• Molecular Formular: C17H18ClN5O3
• Molecular Mass: 375.80952
• Monoisotopic Mass: 375.10981714
• SMILES: n1(c(nn(c1=O)c1ccc(cc1)Cl)c1occc1)CC(=O)NCCCN
• Canonical SMILES: NCCCNC(=O)Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccco1
• InChI: InChI=1S/C17H18ClN5O3/c18-12-4-6-13(7-5-12)23-17(25)22(11-15(24)20-9-2-8-19)16(21-23)14-3-1-10-26-14/h1,3-7,10H,2,8-9,11,19H2,(H,20,24)
• InChIKey: SONFHSLOZJEQMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide
• IUPAC Traditional name: N-(3-aminopropyl)-2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-1,2,4-triazol-4-yl]acetamide
• Synonyms: N-(3-aminopropyl)-2-[1-(4-chlorophenyl)-3-(2-furyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.098617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7869245
• LogD (pH = 7.4): -1.0628339
• Log P: 1.2216107
• Molar Refractivity: 96.2215 cm^3
• Polarizability: 36.680965 Å^3
• Polar Surface Area: 104.17 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: -0.37
• LOG S: -2.93
• Polar Surface Area: 108.08 Å^2
• Rotatable Bonds: 7