N-[3-(1H-imidazol-1-yl)propyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 550163
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCCn1cncc1
• InChI: InChI=1S/C16H17N5O2/c22-15(18-6-3-8-20-9-7-17-12-20)11-21-16(23)14-5-2-1-4-13(14)10-19-21/h1-2,4-5,7,9-10,12H,3,6,8,11H2,(H,18,22)
• InChIKey: ASMRHTKAIFFRFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2-(1-oxophthalazin-2-yl)acetamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-2-(1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.847463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45766774
• LogD (pH = 7.4): 0.006503048
• Log P: 0.07516841
• Molar Refractivity: 86.6836 cm^3
• Polarizability: 31.84212 Å^3
• Polar Surface Area: 79.59 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: -0.42
• LOG S: -2.42
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6