N-[2-(4-methoxyphenyl)ethyl]-3-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 841383
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(C(=O)N(Cc2ccncc2)CCc2ccc(cc2)OC)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1ccncc1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C22H26N4O2/c1-3-4-19-15-21(25-24-19)22(27)26(16-18-9-12-23-13-10-18)14-11-17-5-7-20(28-2)8-6-17/h5-10,12-13,15H,3-4,11,14,16H2,1-2H3,(H,24,25)
• InChIKey: MZSJODAEDWEAKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-3-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-5-propyl-N-(pyridin-4-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(4-methoxyphenyl)ethyl]-3-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.763672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0244172
• LogD (pH = 7.4): 3.1307108
• Log P: 3.1341617
• Molar Refractivity: 110.6006 cm^3
• Polarizability: 41.746845 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -3.54
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 9