N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase ID: 543041
• Molecular Formular: C15H17N7O2
• Molecular Mass: 327.34118
• Monoisotopic Mass: 327.14437282
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCCc1nc([nH]n1)N)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCCc1n[nH]c(n1)N
• InChI: InChI=1S/C15H17N7O2/c1-8(13(23)17-7-6-11-18-15(16)22-19-11)12-9-4-2-3-5-10(9)14(24)21-20-12/h2-5,8H,6-7H2,1H3,(H,17,23)(H,21,24)(H3,16,18,19,22)
• InChIKey: OYHVLMLNECZFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC Traditional name: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• Synonyms: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.449493
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.6159137
• LogD (pH = 7.4): 0.61046046
• Log P: 0.6468945
• Molar Refractivity: 89.4917 cm^3
• Polarizability: 32.13957 Å^3
• Polar Surface Area: 138.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.97
• LOG S: -2.07
• Polar Surface Area: 142.44 Å^2
• Rotatable Bonds: 5