N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide

• ChemBase ID: 858742
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CCC1=NNC(=O)CC1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(c(c1)C)C)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C22H27N5O2/c1-14-6-9-17(12-15(14)2)27-20-5-3-4-19(18(20)13-23-27)24-21(28)10-7-16-8-11-22(29)26-25-16/h6,9,12-13,19H,3-5,7-8,10-11H2,1-2H3,(H,24,28)(H,26,29)
• InChIKey: XCTGAFDBEXOFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide
• IUPAC Traditional name: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
• Synonyms: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.884471
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4091938
• LogD (pH = 7.4): 2.4093034
• Log P: 2.4093175
• Molar Refractivity: 112.2496 cm^3
• Polarizability: 42.79319 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.72
• LOG S: -6.23
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 5