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

• ChemBase ID: 746173
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCCc1ccccc1)C(=O)N(C)C
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1ccccc1)CC2)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C25H30N4O/c1-28(2)25(30)24-22-17-21(26-16-15-19-9-5-3-6-10-19)13-14-23(22)29(27-24)18-20-11-7-4-8-12-20/h3-12,21,26H,13-18H2,1-2H3
• InChIKey: SUSNYDPFXSVLFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7681454
• LogD (pH = 7.4): 1.5876453
• Log P: 3.977884
• Molar Refractivity: 133.0567 cm^3
• Polarizability: 46.235718 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -5.65
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7