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

• ChemBase ID: 502369
• Molecular Formular: C22H31ClN4O
• Molecular Mass: 402.96074
• Monoisotopic Mass: 402.21863931
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCc1c(Cl)cccc1)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCCc1ccccc1Cl)C(=O)N(C)C)C
• InChI: InChI=1S/C22H31ClN4O/c1-15(2)14-27-20-10-9-17(13-18(20)21(25-27)22(28)26(3)4)24-12-11-16-7-5-6-8-19(16)23/h5-8,15,17,24H,9-14H2,1-4H3
• InChIKey: IWLZYWKEBOIIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(2-chlorophenyl)ethyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{[2-(2-chlorophenyl)ethyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-{[2-(2-chlorophenyl)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): 0.90307814
• LogD (pH = 7.4): 1.8280902
• Log P: 4.101759
• Molar Refractivity: 126.9931 cm^3
• Polarizability: 44.016594 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: 2.76
• LOG S: -5.49
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6