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

• ChemBase ID: 758574
• Molecular Formular: C17H17N7OS
• Molecular Mass: 367.42818
• Monoisotopic Mass: 367.1215292
• SMILES: c1(c2c3sccc3ncn2)cn(nc1)CC(=O)Nc1n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1NC(=O)Cn1ncc(c1)c1ncnc2c1scc2
• InChI: InChI=1S/C17H17N7OS/c1-2-6-24-14(3-5-20-24)22-15(25)10-23-9-12(8-21-23)16-17-13(4-7-26-17)18-11-19-16/h3-5,7-9,11H,2,6,10H2,1H3,(H,22,25)
• InChIKey: KWYREPKFADHUHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.054042
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0812068
• LogD (pH = 7.4): 2.0813107
• Log P: 2.081313
• Molar Refractivity: 121.1492 cm^3
• Polarizability: 39.217484 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: 2.05
• LOG S: -3.63
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6