N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase ID: 786183
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: n1(c2c(cn1)C(NC(=O)CCN1C(=O)c3c(C1)cccc3)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(C)cc(c1)C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C26H28N4O2/c1-17-12-18(2)14-20(13-17)30-24-9-5-8-23(22(24)15-27-30)28-25(31)10-11-29-16-19-6-3-4-7-21(19)26(29)32/h3-4,6-7,12-15,23H,5,8-11,16H2,1-2H3,(H,28,31)
• InChIKey: ZNBHRIPVSXZONR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.998648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7441351
• LogD (pH = 7.4): 3.744215
• Log P: 3.744216
• Molar Refractivity: 126.2573 cm^3
• Polarizability: 47.75602 Å^3
• Polar Surface Area: 67.23 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: 4.0
• LOG S: -7.09
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5