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

• ChemBase ID: 542728
• Molecular Formular: C25H28N4O
• Molecular Mass: 400.51602
• Monoisotopic Mass: 400.22631154
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)/C=C/c1cnccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)/C=C/c1cccnc1
• InChI: InChI=1S/C25H28N4O/c1-25(2,3)19-10-12-20(13-11-19)29-23-8-4-7-22(21(23)17-27-29)28-24(30)14-9-18-6-5-15-26-16-18/h5-6,9-17,22H,4,7-8H2,1-3H3,(H,28,30)/b14-9+
• InChIKey: IUMDHLORSPKCQD-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.024943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.367186
• LogD (pH = 7.4): 4.4423113
• Log P: 4.443382
• Molar Refractivity: 121.4754 cm^3
• Polarizability: 46.53254 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.7
• LOG S: -7.27
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5