1-benzyl-N-ethyl-5-(pyrrolidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 462756
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c12c(nn(c1CCC(C2)N1CCCC1)Cc1ccccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CC(CC2)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-2-22-21(26)20-18-14-17(24-12-6-7-13-24)10-11-19(18)25(23-20)15-16-8-4-3-5-9-16/h3-5,8-9,17H,2,6-7,10-15H2,1H3,(H,22,26)
• InChIKey: NSRBNFKGPHAJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-ethyl-5-(pyrrolidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-benzyl-N-ethyl-5-(pyrrolidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-benzyl-N-ethyl-5-(1-pyrrolidinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.284948
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19277236
• LogD (pH = 7.4): 1.4868125
• Log P: 2.8867269
• Molar Refractivity: 116.3767 cm^3
• Polarizability: 39.659176 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -4.84
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4