N-methyl-3-(1H-pyrazol-4-yl)-N-[2-(pyridin-2-yl)ethyl]benzamide

• ChemBase ID: 864575
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: C(=O)(c1cc(c2c[nH]nc2)ccc1)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)c1c[nH]nc1)CCc1ccccn1
• InChI: InChI=1S/C18H18N4O/c1-22(10-8-17-7-2-3-9-19-17)18(23)15-6-4-5-14(11-15)16-12-20-21-13-16/h2-7,9,11-13H,8,10H2,1H3,(H,20,21)
• InChIKey: RAAOGPYFNQZKFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(1H-pyrazol-4-yl)-N-[2-(pyridin-2-yl)ethyl]benzamide
• IUPAC Traditional name: N-methyl-3-(1H-pyrazol-4-yl)-N-[2-(pyridin-2-yl)ethyl]benzamide
• Synonyms: N-methyl-3-(1H-pyrazol-4-yl)-N-(2-pyridin-2-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.547045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0038772
• LogD (pH = 7.4): 2.0473473
• Log P: 2.0479329
• Molar Refractivity: 90.3863 cm^3
• Polarizability: 35.152863 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.19
• LOG S: -1.15
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5