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

• ChemBase ID: 792424
• Molecular Formular: C23H39N5O
• Molecular Mass: 401.58866
• Monoisotopic Mass: 401.31546089
• SMILES: c12c(nn(c1CCC(C2)N1CCCCCCC1)C)C(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCCCCCC1)C)NCCN1CCCCC1
• InChI: InChI=1S/C23H39N5O/c1-26-21-11-10-19(28-15-8-3-2-4-9-16-28)18-20(21)22(25-26)23(29)24-12-17-27-13-6-5-7-14-27/h19H,2-18H2,1H3,(H,24,29)
• InChIKey: IMKZOZVEWPQRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.27843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.827162
• LogD (pH = 7.4): 0.31721145
• Log P: 3.0081625
• Molar Refractivity: 130.9796 cm^3
• Polarizability: 45.596672 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.12
• LOG S: -4.31
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5