5-methoxy-1-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-indole-2-carboxamide

• ChemBase ID: 373789
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C18H20N4O2/c1-22-16-6-4-14(24-2)8-11(16)9-17(22)18(23)20-13-3-5-15-12(7-13)10-19-21-15/h4,6,8-10,13H,3,5,7H2,1-2H3,(H,19,21)(H,20,23)
• InChIKey: UAUIXVVKEKOVMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-methoxy-1-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)indole-2-carboxamide
• Synonyms: 5-methoxy-1-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.318821
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7578516
• LogD (pH = 7.4): 1.7579644
• Log P: 1.7579663
• Molar Refractivity: 93.0243 cm^3
• Polarizability: 35.681652 Å^3
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.65
• LOG S: -2.98
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 3