5-(diethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 465122
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c12c(nn(c1CCC(C2)N(CC)CC)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NC)CC
• InChI: InChI=1S/C21H30N4O/c1-4-24(5-2)17-11-12-19-18(15-17)20(21(26)22-3)23-25(19)14-13-16-9-7-6-8-10-16/h6-10,17H,4-5,11-15H2,1-3H3,(H,22,26)
• InChIKey: PJLQDPNYNSJKNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23939513
• LogD (pH = 7.4): 1.0999253
• Log P: 3.1263986
• Molar Refractivity: 118.3393 cm^3
• Polarizability: 40.313362 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: 3.24
• LOG S: -4.47
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4