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

• ChemBase ID: 768871
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c12c(nn(c1CCC(C2)N(CC)CC)Cc1ccccc1)C(=O)NC
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NC)CC
• InChI: InChI=1S/C20H28N4O/c1-4-23(5-2)16-11-12-18-17(13-16)19(20(25)21-3)22-24(18)14-15-9-7-6-8-10-15/h6-10,16H,4-5,11-14H2,1-3H3,(H,21,25)
• InChIKey: HMRYGUWVACZTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5269968
• LogD (pH = 7.4): 0.81503576
• Log P: 2.8377376
• Molar Refractivity: 113.5843 cm^3
• Polarizability: 38.54693 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -3.83
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3