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

• ChemBase ID: 511435
• Molecular Formular: C24H25N5OS
• Molecular Mass: 431.5532
• Monoisotopic Mass: 431.17798145
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCc1nc2c(s1)cccc2)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCc1nc3c(s1)cccc3)CC2)Cc1ccccc1
• InChI: InChI=1S/C24H25N5OS/c1-25-24(30)23-18-13-17(26-14-22-27-19-9-5-6-10-21(19)31-22)11-12-20(18)29(28-23)15-16-7-3-2-4-8-16/h2-10,17,26H,11-15H2,1H3,(H,25,30)
• InChIKey: MCACXYCQTFBJOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178302
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.215402
• LogD (pH = 7.4): 2.9495034
• Log P: 3.678939
• Molar Refractivity: 133.8027 cm^3
• Polarizability: 47.912617 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: 3.54
• LOG S: -5.86
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6