4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)-N-(1-propyl-1H-1,2,3-triazol-4-yl)piperazine-1-carboxamide

• ChemBase ID: 703597
• Molecular Formular: C15H22N8O2
• Molecular Mass: 346.38758
• Monoisotopic Mass: 346.18657198
• SMILES: c1(nnn(c1)CCC)NC(=O)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H22N8O2/c1-3-4-23-11-13(18-19-23)17-15(25)22-7-5-21(6-8-22)12-9-14(24)20(2)16-10-12/h9-11H,3-8H2,1-2H3,(H,17,25)
• InChIKey: YTPWURXRRZEQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.866938
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.10480898
• LogD (pH = 7.4): 0.10467061
• Log P: 0.1048114
• Molar Refractivity: 106.8514 cm^3
• Polarizability: 33.945007 Å^3
• Polar Surface Area: 98.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.37
• LOG S: -1.87
• Polar Surface Area: 101.18 Å^2
• Rotatable Bonds: 4