N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,5-dimethyl-1H-indazole-3-carboxamide

• ChemBase ID: 829237
• Molecular Formular: C24H29FN4O
• Molecular Mass: 408.5116632
• Monoisotopic Mass: 408.23253979
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C24H29FN4O/c1-17-9-10-22-20(14-17)23(27-26-22)24(30)28(2)15-18-6-5-12-29(16-18)13-11-19-7-3-4-8-21(19)25/h3-4,7-10,14,18H,5-6,11-13,15-16H2,1-2H3,(H,26,27)
• InChIKey: IMNQLHGYYNPMKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,5-dimethyl-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,5-dimethyl-1H-indazole-3-carboxamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N,5-dimethyl-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.39987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2473183
• LogD (pH = 7.4): 2.9847362
• Log P: 4.0254054
• Molar Refractivity: 119.3684 cm^3
• Polarizability: 45.78947 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.97
• LOG S: -5.36
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6