N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(2-oxopiperidin-1-yl)butanamide

• ChemBase ID: 574447
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CCCN1C(=O)CCCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(c(c1)C)C)CCCN1CCCCC1=O
• InChI: InChI=1S/C24H32N4O2/c1-17-11-12-19(15-18(17)2)28-22-8-5-7-21(20(22)16-25-28)26-23(29)9-6-14-27-13-4-3-10-24(27)30/h11-12,15-16,21H,3-10,13-14H2,1-2H3,(H,26,29)
• InChIKey: PTYUDJAGLRKKDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(2-oxopiperidin-1-yl)butanamide
• IUPAC Traditional name: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(2-oxopiperidin-1-yl)butanamide
• Synonyms: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(2-oxo-1-piperidinyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.566558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0989661
• LogD (pH = 7.4): 3.099046
• Log P: 3.0990472
• Molar Refractivity: 119.2835 cm^3
• Polarizability: 45.747307 Å^3
• Polar Surface Area: 67.23 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: 3.46
• LOG S: -5.55
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6