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

• ChemBase ID: 855932
• Molecular Formular: C16H28N4O
• Molecular Mass: 292.41972
• Monoisotopic Mass: 292.22631154
• SMILES: c12c(nn(c1CCC(C2)N(CC(C)C)C)CC)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N(CC(C)C)C)CC
• InChI: InChI=1S/C16H28N4O/c1-6-20-14-8-7-12(19(5)10-11(2)3)9-13(14)15(18-20)16(21)17-4/h11-12H,6-10H2,1-5H3,(H,17,21)
• InChIKey: HOUWVLVPCXBXQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.187199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4215462
• LogD (pH = 7.4): -0.27562985
• Log P: 2.0007596
• Molar Refractivity: 97.9673 cm^3
• Polarizability: 32.636276 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: 2.07
• LOG S: -3.13
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3