5-(azocan-1-yl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase ID: 642929
• Molecular Formular: C23H36N4O
• Molecular Mass: 384.55814
• Monoisotopic Mass: 384.28891179
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCCCCCC1)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCCCCCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H36N4O/c1-2-13-27-21-12-11-19(25-14-7-4-3-5-8-15-25)18-20(21)22(24-27)23(28)26-16-9-6-10-17-26/h2,19H,1,3-18H2
• InChIKey: OFQGVKVSMPFRDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azocan-1-yl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC Traditional name: 5-(azocan-1-yl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole
• Synonyms: 1-allyl-5-(1-azocanyl)-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5965168
• LogD (pH = 7.4): 1.9785861
• Log P: 3.944444
• Molar Refractivity: 127.0199 cm^3
• Polarizability: 43.909264 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.56
• LOG S: -4.77
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4