1-benzyl-N-methyl-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 588666
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCC(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCC(C)C)CC2)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-14(2)12-22-16-9-10-18-17(11-16)19(20(25)21-3)23-24(18)13-15-7-5-4-6-8-15/h4-8,14,16,22H,9-13H2,1-3H3,(H,21,25)
• InChIKey: YMRCJBHTHKRVJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-methyl-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-benzyl-N-methyl-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-benzyl-5-(isobutylamino)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178346
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.23520622
• LogD (pH = 7.4): 0.44324476
• Log P: 2.9853768
• Molar Refractivity: 112.5366 cm^3
• Polarizability: 38.54694 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -4.5
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5