N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(2-methoxyphenyl)propanamide

• ChemBase ID: 438960
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CCc1c(OC)cccc1)(C)C
• Canonical SMILES: COc1ccccc1CCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C25H29N3O2/c1-25(2)15-21(27-24(29)14-13-18-9-7-8-12-23(18)30-3)20-17-26-28(22(20)16-25)19-10-5-4-6-11-19/h4-12,17,21H,13-16H2,1-3H3,(H,27,29)
• InChIKey: QFZSDNZHMMVJHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.43676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.464793
• LogD (pH = 7.4): 4.4648685
• Log P: 4.4648695
• Molar Refractivity: 119.36 cm^3
• Polarizability: 46.503986 Å^3
• Polar Surface Area: 56.15 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: 4.8
• LOG S: -6.77
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5