1-cyclopropyl-5-oxo-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase ID: 573502
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1c(=O)c2c(cn1)cccc2)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H20N4O3/c23-16-9-13(11-21(16)14-5-6-14)17(24)19-7-8-22-18(25)15-4-2-1-3-12(15)10-20-22/h1-4,10,13-14H,5-9,11H2,(H,19,24)
• InChIKey: ACVVIYAEWNAZRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-5-oxo-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-5-oxo-N-[2-(1-oxophthalazin-2-yl)ethyl]pyrrolidine-3-carboxamide
• Synonyms: 1-cyclopropyl-5-oxo-N-[2-(1-oxo-2(1H)-phthalazinyl)ethyl]-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.169227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.052943323
• LogD (pH = 7.4): -0.05294323
• Log P: -0.052943222
• Molar Refractivity: 92.2758 cm^3
• Polarizability: 34.415333 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.76
• LOG S: -2.34
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5