N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase ID: 720628
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CCCN1C(=O)CCC1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)CCCN1CCCC1=O
• InChI: InChI=1S/C23H30N4O2/c1-23(2)14-19(25-21(28)10-6-12-26-13-7-11-22(26)29)18-16-24-27(20(18)15-23)17-8-4-3-5-9-17/h3-5,8-9,16,19H,6-7,10-15H2,1-2H3,(H,25,28)
• InChIKey: OLDDXAFZLJWRBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC Traditional name: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-4-(2-oxopyrrolidin-1-yl)butanamide
• Synonyms: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-4-(2-oxo-1-pyrrolidinyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.509156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2146258
• LogD (pH = 7.4): 2.214701
• Log P: 2.214702
• Molar Refractivity: 113.6238 cm^3
• Polarizability: 44.062126 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: 2.99
• LOG S: -4.82
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6