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

• ChemBase ID: 663748
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: n1(c2c(cn1)C(NC(=O)CN)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: NCC(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C17H22N4O/c1-11-5-3-7-15(12(11)2)21-16-8-4-6-14(13(16)10-19-21)20-17(22)9-18/h3,5,7,10,14H,4,6,8-9,18H2,1-2H3,(H,20,22)
• InChIKey: XRFBORDNYDAPEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.116276
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6334019
• LogD (pH = 7.4): 1.04992
• Log P: 1.8592789
• Molar Refractivity: 87.9923 cm^3
• Polarizability: 33.908443 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.7
• LOG S: -3.68
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3