N-[(1-ethylpiperidin-3-yl)methyl]-1,5-dimethyl-1H-indazole-3-carboxamide

• ChemBase ID: 743485
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)NCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CNC(=O)c1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C18H26N4O/c1-4-22-9-5-6-14(12-22)11-19-18(23)17-15-10-13(2)7-8-16(15)21(3)20-17/h7-8,10,14H,4-6,9,11-12H2,1-3H3,(H,19,23)
• InChIKey: SHUQGAJEQPYTIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpiperidin-3-yl)methyl]-1,5-dimethyl-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[(1-ethylpiperidin-3-yl)methyl]-1,5-dimethylindazole-3-carboxamide
• Synonyms: N-[(1-ethylpiperidin-3-yl)methyl]-1,5-dimethyl-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.82141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.96965593
• LogD (pH = 7.4): 0.57316923
• Log P: 2.2793434
• Molar Refractivity: 104.8523 cm^3
• Polarizability: 36.55121 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -3.36
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4