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

• ChemBase ID: 430633
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1nn(C)c(=O)c2c1cccc2)CCN1CCCC1
• InChI: InChI=1S/C18H24N4O2/c1-3-22(13-12-21-10-6-7-11-21)18(24)16-14-8-4-5-9-15(14)17(23)20(2)19-16/h4-5,8-9H,3,6-7,10-13H2,1-2H3
• InChIKey: SJEPGUROIJQONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-methyl-4-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: N-ethyl-3-methyl-4-oxo-N-[2-(pyrrolidin-1-yl)ethyl]phthalazine-1-carboxamide
• Synonyms: N-ethyl-3-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)-3,4-dihydrophthalazine-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 1.26
• LOG S: -2.67
• Polar Surface Area: 58.44 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4497423
• LogD (pH = 7.4): 0.29840398
• Log P: 1.4399638
• Molar Refractivity: 94.6122 cm^3
• Polarizability: 35.407764 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 5