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

• ChemBase ID: 414801
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1cn(cc1)C)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(C)cc(c1)C)Cc1ccn(c1)C
• InChI: InChI=1S/C22H26N4O/c1-15-9-16(2)11-18(10-15)26-21-6-4-5-20(19(21)13-23-26)24-22(27)12-17-7-8-25(3)14-17/h7-11,13-14,20H,4-6,12H2,1-3H3,(H,24,27)
• InChIKey: RJVJZYTXDSUMKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.553378
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.921228
• LogD (pH = 7.4): 3.9213078
• Log P: 3.9213088
• Molar Refractivity: 109.01 cm^3
• Polarizability: 41.44851 Å^3
• Polar Surface Area: 51.85 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: 3.58
• LOG S: -6.8
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 4