N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-4-(1H-imidazol-1-yl)benzamide

• ChemBase ID: 750321
• Molecular Formular: C25H25N5O
• Molecular Mass: 411.4989
• Monoisotopic Mass: 411.20591045
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)c1ccc(n2cncc2)cc1)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C25H25N5O/c1-25(2)14-22(21-16-27-30(23(21)15-25)20-6-4-3-5-7-20)28-24(31)18-8-10-19(11-9-18)29-13-12-26-17-29/h3-13,16-17,22H,14-15H2,1-2H3,(H,28,31)
• InChIKey: ZRJQTCMNUMSSOE-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-(1H-imidazol-1-yl)benzamide
• IUPAC Traditional name: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-4-(imidazol-1-yl)benzamide
• Synonyms: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-4-(1H-imidazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.188163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.485557
• LogD (pH = 7.4): 3.9284213
• Log P: 3.960971
• Molar Refractivity: 132.1928 cm^3
• Polarizability: 47.177128 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.62
• LOG S: -7.43
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4