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

• ChemBase ID: 762628
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: n1(c2c(cn1)C(NC(=O)CCN1C(=O)c3c(C1)cccc3)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C26H28N4O2/c1-17-7-5-11-23(18(17)2)30-24-12-6-10-22(21(24)15-27-30)28-25(31)13-14-29-16-19-8-3-4-9-20(19)26(29)32/h3-5,7-9,11,15,22H,6,10,12-14,16H2,1-2H3,(H,28,31)
• InChIKey: SKIQEDUWXBEIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-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-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(1-oxo-3H-isoindol-2-yl)propanamide
• Synonyms: N-[1-(2,3-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: 14.9977255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7441356
• LogD (pH = 7.4): 3.744215
• Log P: 3.744216
• Molar Refractivity: 126.2573 cm^3
• Polarizability: 47.7557 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: 3.95
• LOG S: -6.79
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5