5-[(1-benzylpiperidin-4-yl)amino]-N-[(4-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 719024
• Molecular Formular: C28H34FN5O
• Molecular Mass: 475.6008632
• Monoisotopic Mass: 475.27473895
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CCN(Cc2ccccc2)CC1)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nn(c2c1CC(CC2)NC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C28H34FN5O/c1-33-26-12-11-24(31-23-13-15-34(16-14-23)19-21-5-3-2-4-6-21)17-25(26)27(32-33)28(35)30-18-20-7-9-22(29)10-8-20/h2-10,23-24,31H,11-19H2,1H3,(H,30,35)
• InChIKey: ARUDGTWDJIUVPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1-benzylpiperidin-4-yl)amino]-N-[(4-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-[(1-benzylpiperidin-4-yl)amino]-N-[(4-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[(1-benzyl-4-piperidinyl)amino]-N-(4-fluorobenzyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.272037
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4074459
• LogD (pH = 7.4): 0.83045846
• Log P: 3.6350548
• Molar Refractivity: 149.0725 cm^3
• Polarizability: 52.267883 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.51
• LOG S: -5.88
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7