3-ethyl-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 857497
• Molecular Formular: C22H31FN4O
• Molecular Mass: 386.5061432
• Monoisotopic Mass: 386.24818985
• SMILES: c1([nH]nc(c1C)CC)C(=O)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H31FN4O/c1-4-20-16(2)21(25-24-20)22(28)26(3)15-17-9-12-27(13-10-17)14-11-18-7-5-6-8-19(18)23/h5-8,17H,4,9-15H2,1-3H3,(H,24,25)
• InChIKey: OEYVUAXSGYHWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-ethyl-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethyl-2H-pyrazole-3-carboxamide
• Synonyms: 3-ethyl-N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N,4-dimethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7269335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57128614
• LogD (pH = 7.4): 2.3140802
• Log P: 3.483994
• Molar Refractivity: 112.6074 cm^3
• Polarizability: 41.889946 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -4.84
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6