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

• ChemBase ID: 339725
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCOCC1)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCOCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H30N4O2/c1-2-8-24-18-7-6-16(22-11-13-26-14-12-22)15-17(18)19(21-24)20(25)23-9-4-3-5-10-23/h2,16H,1,3-15H2
• InChIKey: VXSYNKMJEWCXLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9517709
• LogD (pH = 7.4): 1.9356177
• Log P: 1.9864401
• Molar Refractivity: 114.7504 cm^3
• Polarizability: 39.081642 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.22
• LOG S: -2.81
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4