N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

• ChemBase ID: 675893
• Molecular Formular: C16H18N8O3
• Molecular Mass: 370.36592
• Monoisotopic Mass: 370.15018648
• SMILES: n1c(n[nH]c1NC(=O)N1CCN(c2cc(=O)n(nc2)C)CC1)c1occc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C16H18N8O3/c1-22-13(25)9-11(10-17-22)23-4-6-24(7-5-23)16(26)19-15-18-14(20-21-15)12-3-2-8-27-12/h2-3,8-10H,4-7H2,1H3,(H2,18,19,20,21,26)
• InChIKey: WYVMYAYVEVOUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-4-(1-methyl-6-oxopyridazin-4-yl)piperazine-1-carboxamide
• Synonyms: N-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8500605
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6815308
• LogD (pH = 7.4): 0.08350959
• Log P: 0.6999616
• Molar Refractivity: 110.1417 cm^3
• Polarizability: 35.667305 Å^3
• Polar Surface Area: 122.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.16
• LOG S: -3.07
• Polar Surface Area: 125.18 Å^2
• Rotatable Bonds: 3