3-amino-N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 440545
• Molecular Formular: C12H15ClN8O
• Molecular Mass: 322.7535
• Monoisotopic Mass: 322.10573482
• SMILES: c1(nc(n[nH]1)N)C(=O)NC1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nn1)N1CCC(CC1)NC(=O)c1[nH]nc(n1)N
• InChI: InChI=1S/C12H15ClN8O/c13-8-1-2-9(18-17-8)21-5-3-7(4-6-21)15-11(22)10-16-12(14)20-19-10/h1-2,7H,3-6H2,(H,15,22)(H3,14,16,19,20)
• InChIKey: RTADSAGIOSHCPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: 5-amino-N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-2H-1,2,4-triazole-3-carboxamide
• Synonyms: 3-amino-N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9505277
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.030101392
• LogD (pH = 7.4): -0.072946295
• Log P: 0.031794824
• Molar Refractivity: 86.8538 cm^3
• Polarizability: 29.7843 Å^3
• Polar Surface Area: 125.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.55
• LOG S: -2.39
• Polar Surface Area: 125.71 Å^2
• Rotatable Bonds: 3