N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 566647
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: N1=C(C(=O)NCC2CN(Cc3[nH]nc(c3)C)CCC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCC1CCCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C16H24N6O2/c1-11-7-13(19-18-11)10-22-6-2-3-12(9-22)8-17-16(24)14-4-5-15(23)21-20-14/h7,12H,2-6,8-10H2,1H3,(H,17,24)(H,18,19)(H,21,23)
• InChIKey: VFKWRYAXNPWVKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidin-3-yl}methyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642531
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6979356
• LogD (pH = 7.4): -0.970836
• Log P: -0.43697998
• Molar Refractivity: 90.8205 cm^3
• Polarizability: 34.25154 Å^3
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.46
• LOG S: -1.69
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 5