N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-methylacetamide

• ChemBase ID: 682212
• Molecular Formular: C15H21N5O3
• Molecular Mass: 319.35894
• Monoisotopic Mass: 319.16443956
• SMILES: n1(CC(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)[nH]c(=O)ccc1=O
• Canonical SMILES: CN(C(=O)Cn1[nH]c(=O)ccc1=O)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C15H21N5O3/c1-15(2,3)11-7-10(16-17-11)8-19(4)14(23)9-20-13(22)6-5-12(21)18-20/h5-7H,8-9H2,1-4H3,(H,16,17)(H,18,21)
• InChIKey: FNKQZTHDIHMUFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-methylacetamide
• IUPAC Traditional name: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-2-(3,6-dioxo-2H-pyridazin-1-yl)-N-methylacetamide
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.020096
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.007099246
• LogD (pH = 7.4): 0.006744466
• Log P: 0.0076731215
• Molar Refractivity: 85.7197 cm^3
• Polarizability: 31.884075 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.31
• LOG S: -2.57
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 5