3-cyclohexyl-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 323522
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CCOC)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: COCCN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H27N5O2/c1-22-12-14(10-20-22)13-23(8-9-25-2)18(24)16-11-19-21-17(16)15-6-4-3-5-7-15/h10-12,15H,3-9,13H2,1-2H3,(H,19,21)
• InChIKey: QDFNHCFFEOGJJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.160976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9254613
• LogD (pH = 7.4): 1.9255751
• Log P: 1.9256523
• Molar Refractivity: 108.9704 cm^3
• Polarizability: 36.45813 Å^3
• Polar Surface Area: 76.04 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: 2.2
• LOG S: -3.6
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 7