2-[4-(2-methyl-5-propylpyrimidin-4-yl)-1H-pyrazol-1-yl]-N-[2-(propan-2-yl)-2H-1,2,3-triazol-4-yl]acetamide

• ChemBase ID: 842178
• Molecular Formular: C18H24N8O
• Molecular Mass: 368.43616
• Monoisotopic Mass: 368.20730743
• SMILES: n1(nc(cn1)NC(=O)Cn1ncc(c2nc(ncc2CCC)C)c1)C(C)C
• Canonical SMILES: CCCc1cnc(nc1c1cnn(c1)CC(=O)Nc1cnn(n1)C(C)C)C
• InChI: InChI=1S/C18H24N8O/c1-5-6-14-7-19-13(4)22-18(14)15-8-20-25(10-15)11-17(27)23-16-9-21-26(24-16)12(2)3/h7-10,12H,5-6,11H2,1-4H3,(H,23,24,27)
• InChIKey: UDCZLJUZDODDGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methyl-5-propylpyrimidin-4-yl)-1H-pyrazol-1-yl]-N-[2-(propan-2-yl)-2H-1,2,3-triazol-4-yl]acetamide
• IUPAC Traditional name: N-(2-isopropyl-1,2,3-triazol-4-yl)-2-[4-(2-methyl-5-propylpyrimidin-4-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(2-isopropyl-2H-1,2,3-triazol-4-yl)-2-[4-(2-methyl-5-propylpyrimidin-4-yl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.825824
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5084915
• LogD (pH = 7.4): 2.508597
• Log P: 2.5087576
• Molar Refractivity: 126.9323 cm^3
• Polarizability: 39.36272 Å^3
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.88
• LOG S: -3.5
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 7