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

• ChemBase ID: 537872
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CCN(Cc2ccccc2)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NC1CCN(CC1)Cc1ccccc1)CC
• InChI: InChI=1S/C23H33N5O/c1-3-28-21-10-9-19(15-20(21)22(26-28)23(29)24-2)25-18-11-13-27(14-12-18)16-17-7-5-4-6-8-17/h4-8,18-19,25H,3,9-16H2,1-2H3,(H,24,29)
• InChIKey: XJNUORPHZNKWLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.187386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9176853
• LogD (pH = 7.4): -0.67874634
• Log P: 2.1246877
• Molar Refractivity: 128.9921 cm^3
• Polarizability: 44.869934 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.93
• LOG S: -3.9
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5