N-[2-(propan-2-yl)-2H-1,2,3-triazol-4-yl]-2-{4-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 436972
• Molecular Formular: C17H18N10O
• Molecular Mass: 378.39122
• Monoisotopic Mass: 378.16650525
• SMILES: n1(nc(cn1)NC(=O)Cn1ncc(c1)c1cc(n2nccc2)ncn1)C(C)C
• Canonical SMILES: O=C(Nc1cnn(n1)C(C)C)Cn1ncc(c1)c1ncnc(c1)n1cccn1
• InChI: InChI=1S/C17H18N10O/c1-12(2)27-22-8-15(24-27)23-17(28)10-25-9-13(7-21-25)14-6-16(19-11-18-14)26-5-3-4-20-26/h3-9,11-12H,10H2,1-2H3,(H,23,24,28)
• InChIKey: RQQKQULTFZGONU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(propan-2-yl)-2H-1,2,3-triazol-4-yl]-2-{4-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(2-isopropyl-1,2,3-triazol-4-yl)-2-{4-[6-(pyrazol-1-yl)pyrimidin-4-yl]pyrazol-1-yl}acetamide
• Synonyms: N-(2-isopropyl-2H-1,2,3-triazol-4-yl)-2-{4-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.825824
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.221733
• LogD (pH = 7.4): 1.2230592
• Log P: 1.2232329
• Molar Refractivity: 126.7399 cm^3
• Polarizability: 38.586628 Å^3
• Polar Surface Area: 121.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.1
• LOG S: -2.9
• Polar Surface Area: 121.23 Å^2
• Rotatable Bonds: 9