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

• ChemBase ID: 577671
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: c12c(nn(c1CCC(C2)N(CC(=C)C)CC)C)C(=O)NC
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2C)C(=O)NC)CC(=C)C
• InChI: InChI=1S/C16H26N4O/c1-6-20(10-11(2)3)12-7-8-14-13(9-12)15(16(21)17-4)18-19(14)5/h12H,2,6-10H2,1,3-5H3,(H,17,21)
• InChIKey: FRQUTBKITVRSPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[ethyl(2-methylprop-2-en-1-yl)amino]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-[ethyl(2-methylprop-2-en-1-yl)amino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[ethyl(2-methyl-2-propen-1-yl)amino]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.193033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5112884
• LogD (pH = 7.4): 0.039302733
• Log P: 1.7310675
• Molar Refractivity: 97.6678 cm^3
• Polarizability: 32.394238 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -2.91
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4