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

• ChemBase ID: 420777
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)c1cc(c(c(c1)OC)OC)OC)(C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C25H29N3O4/c1-25(2)13-19(18-15-26-28(20(18)14-25)17-9-7-6-8-10-17)27-24(29)16-11-21(30-3)23(32-5)22(12-16)31-4/h6-12,15,19H,13-14H2,1-5H3,(H,27,29)
• InChIKey: WJTOQUDAUQYPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.339482
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7247167
• LogD (pH = 7.4): 3.7247918
• Log P: 3.7247927
• Molar Refractivity: 123.634 cm^3
• Polarizability: 47.623447 Å^3
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.15
• LOG S: -6.64
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 3