N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase ID: 641905
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(NC(=O)C(c2n[nH]c(=O)c3c2cccc3)C)c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)C(c1n[nH]c(=O)c2c1cccc2)C)C
• InChI: InChI=1S/C19H23N5O2/c1-4-5-10-24-17(12(2)11-20-24)21-18(25)13(3)16-14-8-6-7-9-15(14)19(26)23-22-16/h6-9,11,13H,4-5,10H2,1-3H3,(H,21,25)(H,23,26)
• InChIKey: DQQSDIDENOZHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC Traditional name: N-(2-butyl-4-methylpyrazol-3-yl)-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• Synonyms: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.043428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0589552
• LogD (pH = 7.4): 3.058934
• Log P: 3.0590222
• Molar Refractivity: 112.2637 cm^3
• Polarizability: 37.178997 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.34
• LOG S: -2.92
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 6