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

• ChemBase ID: 734892
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c12c(nn(c1CCC(C2)N1CCCC1)Cc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-21-20(25)19-17-13-16(23-11-5-6-12-23)9-10-18(17)24(22-19)14-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-14H2,1H3,(H,21,25)
• InChIKey: YEQXVTIIUMZQNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54961604
• LogD (pH = 7.4): 1.1299497
• Log P: 2.529919
• Molar Refractivity: 111.6281 cm^3
• Polarizability: 37.8168 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -4.22
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4