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

• ChemBase ID: 699233
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCCOC)C(=O)NCC
• Canonical SMILES: COCCNC1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCC
• InChI: InChI=1S/C20H28N4O2/c1-3-21-20(25)19-17-13-16(22-11-12-26-2)9-10-18(17)24(23-19)14-15-7-5-4-6-8-15/h4-8,16,22H,3,9-14H2,1-2H3,(H,21,25)
• InChIKey: YKLBNMQMRAAHMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.285129
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0265142
• LogD (pH = 7.4): 0.37547356
• Log P: 2.0509062
• Molar Refractivity: 114.5845 cm^3
• Polarizability: 39.238834 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.8
• LOG S: -4.08
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6