N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(pyrazin-2-yl)propanamide

• ChemBase ID: 794197
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CCc1nccnc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)CCc1cnccn1
• InChI: InChI=1S/C22H25N5O/c1-22(2)12-19(26-21(28)9-8-16-14-23-10-11-24-16)18-15-25-27(20(18)13-22)17-6-4-3-5-7-17/h3-7,10-11,14-15,19H,8-9,12-13H2,1-2H3,(H,26,28)
• InChIKey: AKGBODBCOLQKOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(pyrazin-2-yl)propanamide
• IUPAC Traditional name: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3-(pyrazin-2-yl)propanamide
• Synonyms: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(2-pyrazinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.083424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0610313
• LogD (pH = 7.4): 2.0611107
• Log P: 2.0611117
• Molar Refractivity: 108.1592 cm^3
• Polarizability: 42.178394 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -5.58
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5