3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]propanamide

• ChemBase ID: 643002
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)CCc1n[nH]c(c1C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-14-15(2)22-23-17(14)8-10-19(26)21-12-13-25-20(27)11-9-18(24-25)16-6-4-3-5-7-16/h3-7,9,11H,8,10,12-13H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: MUKNNYLZKRAXTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]propanamide
• Synonyms: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.287461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7751735
• LogD (pH = 7.4): 1.7754096
• Log P: 1.7754126
• Molar Refractivity: 105.7711 cm^3
• Polarizability: 38.998116 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -2.66
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 7