N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 745946
• Molecular Formular: C23H33FN4O
• Molecular Mass: 400.5327232
• Monoisotopic Mass: 400.26383992
• SMILES: c1(C(=O)N(CC2CN(CCc3c(F)cccc3)CCC2)C)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N(CC1CCCN(C1)CCc1ccccc1F)C)C
• InChI: InChI=1S/C23H33FN4O/c1-17(2)13-20-14-22(26-25-20)23(29)27(3)15-18-7-6-11-28(16-18)12-10-19-8-4-5-9-21(19)24/h4-5,8-9,14,17-18H,6-7,10-13,15-16H2,1-3H3,(H,25,26)
• InChIKey: BATPMYKPJUZJPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7889805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.758747
• LogD (pH = 7.4): 2.478037
• Log P: 3.517869
• Molar Refractivity: 116.617 cm^3
• Polarizability: 43.80542 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.82
• LOG S: -5.25
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7