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

• ChemBase ID: 526421
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)C1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)Nc1cc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C17H19N5O2/c1-11-4-3-5-13(8-11)10-22-15(9-12(2)21-22)18-17(24)14-6-7-16(23)20-19-14/h3-5,8-9H,6-7,10H2,1-2H3,(H,18,24)(H,20,23)
• InChIKey: RWXMKWCLJPOBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.610494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8574802
• LogD (pH = 7.4): 1.8579817
• Log P: 1.8580122
• Molar Refractivity: 101.8416 cm^3
• Polarizability: 33.65371 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.82
• LOG S: -3.12
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 4