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

• ChemBase ID: 316252
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCOCC1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCOCC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H32N4O2/c1-2-9-25-19-8-7-17(23-12-14-27-15-13-23)16-18(19)20(22-25)21(26)24-10-5-3-4-6-11-24/h2,17H,1,3-16H2
• InChIKey: XDNPAXKCZYWQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 40.920982 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3963395
• LogD (pH = 7.4): 2.3801863
• Log P: 2.4310086
• Molar Refractivity: 119.3514 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 1.78
• LOG S: -2.85