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

• ChemBase ID: 559873
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCCCC)C(=O)NCC
• Canonical SMILES: CCCCNC1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCC
• InChI: InChI=1S/C21H30N4O/c1-3-5-13-23-17-11-12-19-18(14-17)20(21(26)22-4-2)24-25(19)15-16-9-7-6-8-10-16/h6-10,17,23H,3-5,11-15H2,1-2H3,(H,22,26)
• InChIKey: DPFGICHAFJBEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.285147
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20875254
• LogD (pH = 7.4): 0.9904747
• Log P: 3.4217806
• Molar Refractivity: 117.4146 cm^3
• Polarizability: 40.38999 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.23
• LOG S: -5.05
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5