(1R,5S,6R)-3-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 468112
• Molecular Formular: C13H18ClN3O2
• Molecular Mass: 283.75392
• Monoisotopic Mass: 283.10875451
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@H]2[C@H]([C@@H]2C(=O)O)C1
• Canonical SMILES: CCc1nn(c(c1CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)O)Cl)C
• InChI: InChI=1S/C13H18ClN3O2/c1-3-10-9(12(14)16(2)15-10)6-17-4-7-8(5-17)11(7)13(18)19/h7-8,11H,3-6H2,1-2H3,(H,18,19)/t7-,8+,11+
• InChIKey: AIBYLCOEXUFNCF-VROVMSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2309031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7845321
• LogD (pH = 7.4): -1.8596077
• Log P: -1.7856
• Molar Refractivity: 83.8493 cm^3
• Polarizability: 27.947021 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -4.07
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4