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

• ChemBase ID: 702752
• Molecular Formular: C15H16N10O
• Molecular Mass: 352.35394
• Monoisotopic Mass: 352.15085518
• SMILES: n1(nc(cn1)NC(=O)Cn1ncc(c2c3c([nH]cn3)ncn2)c1)C(C)C
• Canonical SMILES: O=C(Nc1cnn(n1)C(C)C)Cn1ncc(c1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H16N10O/c1-9(2)25-21-4-11(23-25)22-12(26)6-24-5-10(3-20-24)13-14-15(18-7-16-13)19-8-17-14/h3-5,7-9H,6H2,1-2H3,(H,22,23,26)(H,16,17,18,19)
• InChIKey: KWRYLIBMKVMQRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.091809
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.19265325
• LogD (pH = 7.4): 0.1957991
• Log P: 0.19667709
• Molar Refractivity: 116.9278 cm^3
• Polarizability: 35.847588 Å^3
• Polar Surface Area: 132.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.21
• LOG S: -3.26
• Polar Surface Area: 132.09 Å^2
• Rotatable Bonds: 8