1-ethyl-N-methyl-5-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 628679
• Molecular Formular: C21H25N5OS
• Molecular Mass: 395.5211
• Monoisotopic Mass: 395.17798145
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1nc(cs1)c1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCc1scc(n1)c1ccccc1)CC2)CC
• InChI: InChI=1S/C21H25N5OS/c1-3-26-18-10-9-15(11-16(18)20(25-26)21(27)22-2)23-12-19-24-17(13-28-19)14-7-5-4-6-8-14/h4-8,13,15,23H,3,9-12H2,1-2H3,(H,22,27)
• InChIKey: PNLMGZXVEUUBAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-methyl-5-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-methyl-5-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-ethyl-N-methyl-5-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.187349
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46829635
• LogD (pH = 7.4): 2.198611
• Log P: 2.8629165
• Molar Refractivity: 122.8406 cm^3
• Polarizability: 43.584267 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.01
• LOG S: -5.47
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5