N-(4-methyl-1-propyl-1H-pyrazol-5-yl)-2-(4-{thieno[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 844568
• Molecular Formular: C18H19N7OS
• Molecular Mass: 381.45476
• Monoisotopic Mass: 381.13717926
• SMILES: c1(c(cnn1CCC)C)NC(=O)Cn1ncc(c2c3c(ncn2)scc3)c1
• Canonical SMILES: CCCn1ncc(c1NC(=O)Cn1ncc(c1)c1ncnc2c1ccs2)C
• InChI: InChI=1S/C18H19N7OS/c1-3-5-25-17(12(2)7-22-25)23-15(26)10-24-9-13(8-21-24)16-14-4-6-27-18(14)20-11-19-16/h4,6-9,11H,3,5,10H2,1-2H3,(H,23,26)
• InChIKey: SIZSTOXGODTVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-1-propyl-1H-pyrazol-5-yl)-2-(4-{thieno[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-(4-methyl-2-propylpyrazol-3-yl)-2-(4-{thieno[2,3-d]pyrimidin-4-yl}pyrazol-1-yl)acetamide
• Synonyms: N-(4-methyl-1-propyl-1H-pyrazol-5-yl)-2-(4-thieno[2,3-d]pyrimidin-4-yl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5764265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5762522
• LogD (pH = 7.4): 2.5763445
• Log P: 2.5763462
• Molar Refractivity: 126.515 cm^3
• Polarizability: 40.32148 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -3.42
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6