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

• ChemBase ID: 689783
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: c12c(nn(c1CCC(C2)N(CC(=C)C)CC)CC)C(=O)NC
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2CC)C(=O)NC)CC(=C)C
• InChI: InChI=1S/C17H28N4O/c1-6-20(11-12(3)4)13-8-9-15-14(10-13)16(17(22)18-5)19-21(15)7-2/h13H,3,6-11H2,1-2,4-5H3,(H,18,22)
• InChIKey: HVSHEUZULUHERB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1532536
• LogD (pH = 7.4): 0.3987417
• Log P: 2.0878754
• Molar Refractivity: 102.4164 cm^3
• Polarizability: 34.235283 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.21
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4