3-cyclohexyl-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 336616
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(C(=O)N(Cc2cnccc2)CCOC)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: COCCN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C19H26N4O2/c1-25-11-10-23(14-15-6-5-9-20-12-15)19(24)17-13-21-22-18(17)16-7-3-2-4-8-16/h5-6,9,12-13,16H,2-4,7-8,10-11,14H2,1H3,(H,21,22)
• InChIKey: HOZDXQAXJZZBIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.161214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.207747
• LogD (pH = 7.4): 2.2790344
• Log P: 2.28012
• Molar Refractivity: 97.9101 cm^3
• Polarizability: 36.971535 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -1.92
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7