5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 564685
• Molecular Formular: C22H36N4O
• Molecular Mass: 372.54744
• Monoisotopic Mass: 372.28891179
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCC1=CCCCC1)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCCC1=CCCCC1)C(=O)N(C)C)C
• InChI: InChI=1S/C22H36N4O/c1-16(2)15-26-20-11-10-18(23-13-12-17-8-6-5-7-9-17)14-19(20)21(24-26)22(27)25(3)4/h8,16,18,23H,5-7,9-15H2,1-4H3
• InChIKey: HFPGWJUWDHZAOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-{[2-(1-cyclohexen-1-yl)ethyl]amino}-1-isobutyl-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35166743
• LogD (pH = 7.4): 1.1873453
• Log P: 3.5598984
• Molar Refractivity: 124.0937 cm^3
• Polarizability: 42.716763 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -5.32
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6