(1S,4S)-2-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 543607
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)n[nH]c(c1)Cn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C16H21N5O/c1-10-5-11(2)21(19-10)9-13-7-15(18-17-13)16(22)20-8-12-3-4-14(20)6-12/h5,7,12,14H,3-4,6,8-9H2,1-2H3,(H,17,18)/t12-,14-/m0/s1
• InChIKey: NAFNDRGADHEVFA-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.108734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.163315
• LogD (pH = 7.4): 1.1578742
• Log P: 1.1661115
• Molar Refractivity: 95.9321 cm^3
• Polarizability: 31.278994 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -1.99
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3