(2S)-2-amino-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one

• ChemBase ID: 537930
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: C(=O)(N1CCC(c2c(cn[nH]2)CC)CC1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C16H24N6O/c1-2-11-8-20-21-15(11)12-3-5-22(6-4-12)16(23)14(17)7-13-9-18-10-19-13/h8-10,12,14H,2-7,17H2,1H3,(H,18,19)(H,20,21)/t14-/m0/s1
• InChIKey: JDNYKSFSCAQXED-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one
• Synonyms: (2S)-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.089303
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6807282
• LogD (pH = 7.4): -0.5729631
• Log P: 0.00478861
• Molar Refractivity: 89.1786 cm^3
• Polarizability: 33.89631 Å^3
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.48
• LOG S: -1.92
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 5