4-[({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}amino)methyl]-1,2-dihydrophthalazin-1-one

• ChemBase ID: 672732
• Molecular Formular: C27H25N5O
• Molecular Mass: 435.5203
• Monoisotopic Mass: 435.20591045
• SMILES: n1(nc(c(c1)CNCc1n[nH]c(=O)c2c1cccc2)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CNCc1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C27H25N5O/c1-18-12-13-19(2)25(14-18)32-17-21(26(31-32)20-8-4-3-5-9-20)15-28-16-24-22-10-6-7-11-23(22)27(33)30-29-24/h3-14,17,28H,15-16H2,1-2H3,(H,30,33)
• InChIKey: HPBWXBHHGOZRRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}amino)methyl]-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-[({[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}amino)methyl]-2H-phthalazin-1-one
• Synonyms: 4-[({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}amino)methyl]-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.036092
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1483727
• LogD (pH = 7.4): 4.8067446
• Log P: 5.2136946
• Molar Refractivity: 131.9515 cm^3
• Polarizability: 51.412476 Å^3
• Polar Surface Area: 71.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.12
• LOG S: -6.66
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6