N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase ID: 545282
• Molecular Formular: C18H15N5O2
• Molecular Mass: 333.344
• Monoisotopic Mass: 333.12257475
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)NCc1nc2c([nH]1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CNC(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C18H15N5O2/c1-10-6-7-13-14(8-10)21-15(20-13)9-19-18(25)16-11-4-2-3-5-12(11)17(24)23-22-16/h2-8H,9H2,1H3,(H,19,25)(H,20,21)(H,23,24)
• InChIKey: CFWXRROVWIISEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
• Synonyms: N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.751907
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5342481
• LogD (pH = 7.4): 1.8035531
• Log P: 1.8086809
• Molar Refractivity: 92.4014 cm^3
• Polarizability: 35.541695 Å^3
• Polar Surface Area: 99.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.0
• LOG S: -3.34
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 3