N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 562060
• Molecular Formular: C24H23FN4O
• Molecular Mass: 402.4640232
• Monoisotopic Mass: 402.1855896
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCc1cc2c(c([nH]c2cc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C24H23FN4O/c1-14-19-12-15(6-11-20(19)27-22(14)16-7-9-17(25)10-8-16)13-26-24(30)23-18-4-2-3-5-21(18)28-29-23/h6-12,27H,2-5,13H2,1H3,(H,26,30)(H,28,29)
• InChIKey: QDRNMVMQGVNEAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• Synonyms: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.037359
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 5.000525
• LogD (pH = 7.4): 5.0005283
• Log P: 5.0005293
• Molar Refractivity: 116.8326 cm^3
• Polarizability: 45.45008 Å^3
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 4.43
• LOG S: -5.92
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 4