5-(benzylamino)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 822465
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccccc1)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccccc1)C)NCc1cccs1
• InChI: InChI=1S/C21H24N4OS/c1-25-19-10-9-16(22-13-15-6-3-2-4-7-15)12-18(19)20(24-25)21(26)23-14-17-8-5-11-27-17/h2-8,11,16,22H,9-10,12-14H2,1H3,(H,23,26)
• InChIKey: DKWMZTRFNMIVFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzylamino)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-(benzylamino)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(benzylamino)-1-methyl-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 3.65
• LOG S: -5.66

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.126083
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21357028
• LogD (pH = 7.4): 1.3488933
• Log P: 3.3784282
• Molar Refractivity: 120.2949 cm^3
• Polarizability: 41.264362 Å^3
• Polar Surface Area: 58.95 Å^2