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

• ChemBase ID: 858552
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: c12c(nn(c1CCC(C2)N(CC(C)C)C)Cc1ccccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CC(CC2)N(CC(C)C)C)Cc1ccccc1
• InChI: InChI=1S/C22H32N4O/c1-5-23-22(27)21-19-13-18(25(4)14-16(2)3)11-12-20(19)26(24-21)15-17-9-7-6-8-10-17/h6-10,16,18H,5,11-15H2,1-4H3,(H,23,27)
• InChIKey: RBHFUILTBVBKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.284966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3036498
• LogD (pH = 7.4): 1.4528903
• Log P: 3.7252326
• Molar Refractivity: 122.5799 cm^3
• Polarizability: 42.23336 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: 3.64
• LOG S: -4.89
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5