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

• ChemBase ID: 512806
• Molecular Formular: C25H28N4O
• Molecular Mass: 400.51602
• Monoisotopic Mass: 400.22631154
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NC1Cc2c(C1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H28N4O/c1-26-25(30)24-22-15-20(27-21-13-18-9-5-6-10-19(18)14-21)11-12-23(22)29(28-24)16-17-7-3-2-4-8-17/h2-10,20-21,27H,11-16H2,1H3,(H,26,30)
• InChIKey: JFSMZHLYLJQCHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178326
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6457402
• LogD (pH = 7.4): 1.4825482
• Log P: 3.8538635
• Molar Refractivity: 131.1398 cm^3
• Polarizability: 45.421444 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.95
• LOG S: -5.72
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5