N-(3-benzyl-1H-1,2,4-triazol-5-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide

• ChemBase ID: 478802
• Molecular Formular: C19H20N6O3
• Molecular Mass: 380.4005
• Monoisotopic Mass: 380.15968853
• SMILES: n1c(NC(=O)N2CCN(C(=O)c3occc3)CC2)[nH]nc1Cc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)Nc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H20N6O3/c26-17(15-7-4-12-28-15)24-8-10-25(11-9-24)19(27)21-18-20-16(22-23-18)13-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2,(H2,20,21,22,23,27)
• InChIKey: WBDCVWNETSSYHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-benzyl-1H-1,2,4-triazol-5-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(5-benzyl-2H-1,2,4-triazol-3-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
• Synonyms: N-(3-benzyl-1H-1,2,4-triazol-5-yl)-4-(2-furoyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5774927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0964267
• LogD (pH = 7.4): 1.8867315
• Log P: 2.0999434
• Molar Refractivity: 104.4549 cm^3
• Polarizability: 37.800915 Å^3
• Polar Surface Area: 107.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.68
• LOG S: -3.41
• Polar Surface Area: 107.36 Å^2
• Rotatable Bonds: 4