3-(1-methyl-1H-pyrrol-2-yl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 490525
• Molecular Formular: C19H18N6O2
• Molecular Mass: 362.38522
• Monoisotopic Mass: 362.14912385
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H18N6O2/c1-24-9-4-7-17(24)15-11-16(23-22-15)18(26)20-8-10-25-19(27)14-6-3-2-5-13(14)12-21-25/h2-7,9,11-12H,8,10H2,1H3,(H,20,26)(H,22,23)
• InChIKey: GQIHJZBBQTWKQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrrol-2-yl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(1-methylpyrrol-2-yl)-N-[2-(1-oxophthalazin-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(1-methyl-1H-pyrrol-2-yl)-N-[2-(1-oxo-2(1H)-phthalazinyl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.18
• LOG S: -3.31
• Polar Surface Area: 97.6 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.570357
• LogD (pH = 7.4): 1.5659751
• Log P: 1.5704243
• Molar Refractivity: 103.0004 cm^3
• Polarizability: 38.32864 Å^3
• Polar Surface Area: 95.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.376424
• H Acceptors: 4