N-(2-propyl-2H-1,2,3-triazol-4-yl)-2-[4-(9H-purin-6-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 649070
• Molecular Formular: C15H16N10O
• Molecular Mass: 352.35394
• Monoisotopic Mass: 352.15085518
• SMILES: c1(c2c3c([nH]cn3)ncn2)cn(nc1)CC(=O)Nc1nn(nc1)CCC
• Canonical SMILES: CCCn1ncc(n1)NC(=O)Cn1ncc(c1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H16N10O/c1-2-3-25-21-5-11(23-25)22-12(26)7-24-6-10(4-20-24)13-14-15(18-8-16-13)19-9-17-14/h4-6,8-9H,2-3,7H2,1H3,(H,22,23,26)(H,16,17,18,19)
• InChIKey: HEAJUHXHFFLFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-propyl-2H-1,2,3-triazol-4-yl)-2-[4-(9H-purin-6-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(2-propyl-1,2,3-triazol-4-yl)-2-[4-(9H-purin-6-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(2-propyl-2H-1,2,3-triazol-4-yl)-2-[4-(9H-purin-6-yl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.091975
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.2986006
• LogD (pH = 7.4): 0.3017468
• Log P: 0.30262446
• Molar Refractivity: 117.033 cm^3
• Polarizability: 35.847637 Å^3
• Polar Surface Area: 132.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.43
• LOG S: -2.14
• Polar Surface Area: 132.09 Å^2
• Rotatable Bonds: 6