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

• ChemBase ID: 663825
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCCc1ccccc1)CC2)CC
• InChI: InChI=1S/C19H26N4O/c1-3-23-17-10-9-15(13-16(17)18(22-23)19(24)20-2)21-12-11-14-7-5-4-6-8-14/h4-8,15,21H,3,9-13H2,1-2H3,(H,20,24)
• InChIKey: HXIZEIZNXJLJRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.187381
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.82342255
• LogD (pH = 7.4): -0.0064115496
• Log P: 2.3865428
• Molar Refractivity: 108.296 cm^3
• Polarizability: 36.628548 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -4.33
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5