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

• ChemBase ID: 483194
• Molecular Formular: C27H29N5OS
• Molecular Mass: 471.61706
• Monoisotopic Mass: 471.20928157
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCc1nc(cs1)c1ccccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCc1scc(n1)c1ccccc1)CC2)Cc1ccccc1)C
• InChI: InChI=1S/C27H29N5OS/c1-31(2)27(33)26-22-15-21(13-14-24(22)32(30-26)17-19-9-5-3-6-10-19)28-16-25-29-23(18-34-25)20-11-7-4-8-12-20/h3-12,18,21,28H,13-17H2,1-2H3
• InChIKey: GUQDSTJFCSUTSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0620263
• LogD (pH = 7.4): 3.7921338
• Log P: 4.4542575
• Molar Refractivity: 147.6013 cm^3
• Polarizability: 53.188725 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.14
• LOG S: -6.72
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7