N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase ID: 421518
• Molecular Formular: C26H33N5O
• Molecular Mass: 431.57312
• Monoisotopic Mass: 431.2685107
• SMILES: n1(c2c(C(NC(=O)CCc3c4c(n[nH]3)CCCC4)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C26H33N5O/c1-17-8-4-7-11-23(17)31-24-15-26(2,3)14-22(19(24)16-27-31)28-25(32)13-12-21-18-9-5-6-10-20(18)29-30-21/h4,7-8,11,16,22H,5-6,9-10,12-15H2,1-3H3,(H,28,32)(H,29,30)
• InChIKey: CIDRVLZZSDLBFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 4.53041
• Molar Refractivity: 128.7153 cm^3
• Polarizability: 49.024323 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.337704
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5294485
• LogD (pH = 7.4): 4.530398

供应商提供(Chembridge)

• Log P: 4.36
• LOG S: -7.35
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2