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

• ChemBase ID: 521501
• Molecular Formular: C21H39N5O
• Molecular Mass: 377.56726
• Monoisotopic Mass: 377.31546089
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(CCN(CC)CC)C)C(=O)N(C)C
• Canonical SMILES: CCN(CCN(C1CCc2c(C1)c(nn2CC(C)C)C(=O)N(C)C)C)CC
• InChI: InChI=1S/C21H39N5O/c1-8-25(9-2)13-12-24(7)17-10-11-19-18(14-17)20(21(27)23(5)6)22-26(19)15-16(3)4/h16-17H,8-15H2,1-7H3
• InChIKey: UMHITKQNEWTHBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0469366
• LogD (pH = 7.4): 0.29672056
• Log P: 2.599888
• Molar Refractivity: 125.6317 cm^3
• Polarizability: 43.371136 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.25
• LOG S: -1.98
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 5