N-(6-methylpyridazin-3-yl)-4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzamide

• ChemBase ID: 504904
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: N1(Cc2ccc(C(=O)Nc3nnc(cc3)C)cc2)C(C=CC1)CCC
• Canonical SMILES: CCCC1C=CCN1Cc1ccc(cc1)C(=O)Nc1ccc(nn1)C
• InChI: InChI=1S/C20H24N4O/c1-3-5-18-6-4-13-24(18)14-16-8-10-17(11-9-16)20(25)21-19-12-7-15(2)22-23-19/h4,6-12,18H,3,5,13-14H2,1-2H3,(H,21,23,25)
• InChIKey: WQYLGMUUUYYYKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methylpyridazin-3-yl)-4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(6-methylpyridazin-3-yl)-4-[(2-propyl-2,5-dihydropyrrol-1-yl)methyl]benzamide
• Synonyms: N-(6-methylpyridazin-3-yl)-4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.170259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11700965
• LogD (pH = 7.4): 1.747252
• Log P: 3.2742696
• Molar Refractivity: 104.639 cm^3
• Polarizability: 38.210526 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.28
• LOG S: -4.45
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6