N-(4-methyl-1-propyl-1H-pyrazol-5-yl)-2-[4-(2-methyl-5-propylpyrimidin-4-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 562862
• Molecular Formular: C20H27N7O
• Molecular Mass: 381.47468
• Monoisotopic Mass: 381.22770852
• SMILES: c1(c(cnn1CCC)C)NC(=O)Cn1ncc(c2nc(ncc2CCC)C)c1
• Canonical SMILES: CCCc1cnc(nc1c1cnn(c1)CC(=O)Nc1c(C)cnn1CCC)C
• InChI: InChI=1S/C20H27N7O/c1-5-7-16-10-21-15(4)24-19(16)17-11-22-26(12-17)13-18(28)25-20-14(3)9-23-27(20)8-6-2/h9-12H,5-8,13H2,1-4H3,(H,25,28)
• InChIKey: PQCBMMPUEVMXPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-1-propyl-1H-pyrazol-5-yl)-2-[4-(2-methyl-5-propylpyrimidin-4-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(4-methyl-2-propylpyrazol-3-yl)-2-[4-(2-methyl-5-propylpyrimidin-4-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(4-methyl-1-propyl-1H-pyrazol-5-yl)-2-[4-(2-methyl-5-propylpyrimidin-4-yl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5764265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9563165
• LogD (pH = 7.4): 2.9566371
• Log P: 2.9566414
• Molar Refractivity: 132.0899 cm^3
• Polarizability: 42.006508 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -3.71
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 8