N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase ID: 476846
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NCc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)CNC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C16H16N4O2S/c1-3-13-18-10(9-23-13)8-17-15(21)14-11-6-4-5-7-12(11)16(22)20(2)19-14/h4-7,9H,3,8H2,1-2H3,(H,17,21)
• InChIKey: PUNWEIXKRMLUIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-methyl-4-oxophthalazine-1-carboxamide
• Synonyms: N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.36
• LOG S: -4.76
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 87.7732 cm^3
• Polarizability: 32.736473 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.352719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7226036
• LogD (pH = 7.4): 1.7233621
• Log P: 1.7233762