1-benzyl-N,N-dimethyl-5-[(1,3-thiazol-2-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 598489
• Molecular Formular: C21H25N5OS
• Molecular Mass: 395.5211
• Monoisotopic Mass: 395.17798145
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCc1nccs1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1nccs1)Cc1ccccc1)C
• InChI: InChI=1S/C21H25N5OS/c1-25(2)21(27)20-17-12-16(23-13-19-22-10-11-28-19)8-9-18(17)26(24-20)14-15-6-4-3-5-7-15/h3-7,10-11,16,23H,8-9,12-14H2,1-2H3
• InChIKey: SILXQKGTPKAKGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N,N-dimethyl-5-[(1,3-thiazol-2-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-benzyl-N,N-dimethyl-5-[(1,3-thiazol-2-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-benzyl-N,N-dimethyl-5-[(1,3-thiazol-2-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27700737
• LogD (pH = 7.4): 1.9602762
• Log P: 2.421182
• Molar Refractivity: 122.8371 cm^3
• Polarizability: 42.238174 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -4.53
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6