3-acetyl-N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 816818
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)c1cc(n[nH]1)C(=O)C)(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-13(27)16-9-17(25-24-16)20(28)23-18-10-21(2,3)11-19-15(18)12-22-26(19)14-7-5-4-6-8-14/h4-9,12,18H,10-11H2,1-3H3,(H,23,28)(H,24,25)
• InChIKey: GOGWYBMJQPSJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-acetyl-N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-acetyl-N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8587604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3635628
• LogD (pH = 7.4): 2.2395627
• Log P: 2.3654895
• Molar Refractivity: 107.8401 cm^3
• Polarizability: 40.632988 Å^3
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -3.38
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4