N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 711653
• Molecular Formular: C16H23N7O3
• Molecular Mass: 361.39892
• Monoisotopic Mass: 361.18623763
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H23N7O3/c1-17-16(25)14-3-2-12(26-14)10-19-15(24)13-11-23(21-20-13)9-8-22-6-4-18-5-7-22/h2-3,11,18H,4-10H2,1H3,(H,17,25)(H,19,24)
• InChIKey: KSQSJPCSDCUSGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-({5-[(methylamino)carbonyl]-2-furyl}methyl)-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.472875
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.404477
• LogD (pH = 7.4): -3.081926
• Log P: -1.2578499
• Molar Refractivity: 106.5521 cm^3
• Polarizability: 35.490047 Å^3
• Polar Surface Area: 117.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -1.85
• LOG S: -1.56
• Polar Surface Area: 117.32 Å^2
• Rotatable Bonds: 7