5-(benzylamino)-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 682411
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccccc1)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccccc1)C)NCCN1CCOCC1
• InChI: InChI=1S/C22H31N5O2/c1-26-20-8-7-18(24-16-17-5-3-2-4-6-17)15-19(20)21(25-26)22(28)23-9-10-27-11-13-29-14-12-27/h2-6,18,24H,7-16H2,1H3,(H,23,28)
• InChIKey: LDAVWMHXRFVULE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzylamino)-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-(benzylamino)-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(benzylamino)-1-methyl-N-[2-(4-morpholinyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.278604
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1265514
• LogD (pH = 7.4): -0.50015295
• Log P: 1.5412177
• Molar Refractivity: 125.886 cm^3
• Polarizability: 43.720005 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.98
• LOG S: -3.25
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7