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

• ChemBase ID: 689083
• Molecular Formular: C24H25N5O
• Molecular Mass: 399.4882
• Monoisotopic Mass: 399.20591045
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1n[nH]c3c1cccc3)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(Cc1n[nH]c2c1cccc2)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C24H25N5O/c1-15-10-16(2)12-17(11-15)29-23-9-5-8-20(19(23)14-25-29)26-24(30)13-22-18-6-3-4-7-21(18)27-28-22/h3-4,6-7,10-12,14,20H,5,8-9,13H2,1-2H3,(H,26,30)(H,27,28)
• InChIKey: VIQCKQLCJQOYDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.711386
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.326572
• LogD (pH = 7.4): 4.3266387
• Log P: 4.3266606
• Molar Refractivity: 118.9976 cm^3
• Polarizability: 46.314537 Å^3
• Polar Surface Area: 75.6 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: 4.0
• LOG S: -6.91
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4