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

• ChemBase ID: 723822
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)/C=C/c1ncccc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)/C=C/c1ccccn1
• InChI: InChI=1S/C24H26N4O/c1-17-7-10-19(11-8-17)28-22-15-24(2,3)14-21(20(22)16-26-28)27-23(29)12-9-18-6-4-5-13-25-18/h4-13,16,21H,14-15H2,1-3H3,(H,27,29)/b12-9+
• InChIKey: HEKBDCMMMRZMDK-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(pyridin-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(pyridin-2-yl)prop-2-enamide
• Synonyms: (2E)-N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-pyridinyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.346715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1946554
• LogD (pH = 7.4): 4.2319756
• Log P: 4.2324743
• Molar Refractivity: 116.4273 cm^3
• Polarizability: 44.69149 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.41
• LOG S: -7.37
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4