N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

• ChemBase ID: 497901
• Molecular Formular: C16H19F2N3O2
• Molecular Mass: 323.3377664
• Monoisotopic Mass: 323.1445333
• SMILES: n1[nH]c(c(c1CCC(=O)NCc1c(c(c(cc1)OC)F)F)C)C
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C16H19F2N3O2/c1-9-10(2)20-21-12(9)5-7-14(22)19-8-11-4-6-13(23-3)16(18)15(11)17/h4,6H,5,7-8H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: DOZIIXJPOJXRHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• IUPAC Traditional name: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• Synonyms: N-(2,3-difluoro-4-methoxybenzyl)-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.877143
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2153456
• LogD (pH = 7.4): 2.2155814
• Log P: 2.2155845
• Molar Refractivity: 83.6486 cm^3
• Polarizability: 30.782755 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -3.1
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6