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

• ChemBase ID: 794608
• Molecular Formular: C15H18N8O
• Molecular Mass: 326.35642
• Monoisotopic Mass: 326.16035724
• SMILES: n1nc(cn1C(C)C)NC(=O)Cn1ncc(c1)c1c(N)ccnc1
• Canonical SMILES: O=C(Nc1nnn(c1)C(C)C)Cn1ncc(c1)c1cnccc1N
• InChI: InChI=1S/C15H18N8O/c1-10(2)23-8-14(20-21-23)19-15(24)9-22-7-11(5-18-22)12-6-17-4-3-13(12)16/h3-8,10H,9H2,1-2H3,(H2,16,17)(H,19,24)
• InChIKey: XRIZLJMWJCYINL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.844149
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6523527
• LogD (pH = 7.4): -0.42610046
• Log P: 0.3288428
• Molar Refractivity: 113.7443 cm^3
• Polarizability: 34.18988 Å^3
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.06
• LOG S: -2.94
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 9