3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}propanamide

• ChemBase ID: 857209
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: n1(c(c(cn1)C(NC(=O)CCc1n[nH]c(c1C)C)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C21H27N5O/c1-13-8-6-7-9-20(13)26-17(5)18(12-22-26)16(4)23-21(27)11-10-19-14(2)15(3)24-25-19/h6-9,12,16H,10-11H2,1-5H3,(H,23,27)(H,24,25)
• InChIKey: JNMHZBVHYKRLDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}propanamide
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}propanamide
• Synonyms: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.272885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3028955
• LogD (pH = 7.4): 3.303224
• Log P: 3.3032281
• Molar Refractivity: 109.724 cm^3
• Polarizability: 41.273937 Å^3
• Polar Surface Area: 75.6 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: 3.05
• LOG S: -4.47
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6