3-(4-fluorophenyl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 588587
• Molecular Formular: C18H20FN5O2
• Molecular Mass: 357.3821032
• Monoisotopic Mass: 357.16010313
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)F)Cc1cnn(c1)C
• InChI: InChI=1S/C18H20FN5O2/c1-23-11-13(10-20-23)12-24(7-8-26-2)18(25)17-9-16(21-22-17)14-3-5-15(19)6-4-14/h3-6,9-11H,7-8,12H2,1-2H3,(H,21,22)
• InChIKey: KDNKJKPIFLNMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-fluorophenyl)-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-fluorophenyl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.08
• LOG S: -3.05
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 108.0348 cm^3
• Polarizability: 36.81618 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.396538
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7764046
• LogD (pH = 7.4): 1.7723086
• Log P: 1.7765586