2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}acetamide

• ChemBase ID: 380933
• Molecular Formular: C15H24N6O
• Molecular Mass: 304.39066
• Monoisotopic Mass: 304.20115942
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCCCn1c(ncc1)C(C)C
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C15H24N6O/c1-11(2)15-18-6-8-20(15)7-4-5-17-14(22)10-21-13(16)9-12(3)19-21/h6,8-9,11H,4-5,7,10,16H2,1-3H3,(H,17,22)
• InChIKey: NMDPGAMXGGQLTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}acetamide
• IUPAC Traditional name: 2-(5-amino-3-methylpyrazol-1-yl)-N-[3-(2-isopropylimidazol-1-yl)propyl]acetamide
• Synonyms: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9732943
• LogD (pH = 7.4): -0.1374348
• Log P: 0.021031369
• Molar Refractivity: 96.7581 cm^3
• Polarizability: 32.31963 Å^3
• Polar Surface Area: 90.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.05
• LOG S: -2.69
• Polar Surface Area: 90.76 Å^2
• Rotatable Bonds: 7