(1R,5S,6R)-3-({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 590421
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1cn(nc1)c1ccc(cc1)C(C)C
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cnn(c1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H23N3O2/c1-12(2)14-3-5-15(6-4-14)22-9-13(7-20-22)8-21-10-16-17(11-21)18(16)19(23)24/h3-7,9,12,16-18H,8,10-11H2,1-2H3,(H,23,24)/t16-,17+,18+
• InChIKey: WWDSIRWEWAAZTK-PIIMJCKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-{[1-(4-isopropylphenyl)pyrazol-4-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-{[1-(4-isopropylphenyl)-1H-pyrazol-4-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5347137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.036090422
• LogD (pH = 7.4): -0.054435037
• Log P: -0.034069132
• Molar Refractivity: 93.4741 cm^3
• Polarizability: 36.31517 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -5.58
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5