N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(3-oxopiperazin-1-yl)acetamide

• ChemBase ID: 393802
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n1(c2c(cn1)C(NC(=O)CN1CC(=O)NCC1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CN1CCNC(=O)C1
• InChI: InChI=1S/C21H27N5O2/c1-14-5-3-7-18(15(14)2)26-19-8-4-6-17(16(19)11-23-26)24-21(28)13-25-10-9-22-20(27)12-25/h3,5,7,11,17H,4,6,8-10,12-13H2,1-2H3,(H,22,27)(H,24,28)
• InChIKey: VTADHSLWVKKUGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5539665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.347705
• LogD (pH = 7.4): 1.3974264
• Log P: 1.3980991
• Molar Refractivity: 108.8961 cm^3
• Polarizability: 41.751255 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -3.44
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4