(1R,5S,6S)-N-[1-(3-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 318835
• Molecular Formular: C22H23FN4O2
• Molecular Mass: 394.4420232
• Monoisotopic Mass: 394.18050422
• SMILES: n1(nc(c2c1cccc2OC(C)C)NC(=O)[C@@H]1[C@@H]2[C@H]1CNC2)c1cc(F)ccc1
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)[C@@H]1[C@@H]3[C@H]1CNC3)nn2c1cccc(c1)F)C
• InChI: InChI=1S/C22H23FN4O2/c1-12(2)29-18-8-4-7-17-20(18)21(25-22(28)19-15-10-24-11-16(15)19)26-27(17)14-6-3-5-13(23)9-14/h3-9,12,15-16,19,24H,10-11H2,1-2H3,(H,25,26,28)/t15-,16+,19+
• InChIKey: JKIPTFSGMGZHKB-MNZLEMJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-N-[1-(3-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6S)-N-[1-(3-fluorophenyl)-4-isopropoxyindazol-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-N-[1-(3-fluorophenyl)-4-isopropoxy-1H-indazol-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.419541
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.090165555
• LogD (pH = 7.4): 0.080407076
• Log P: 2.6873653
• Molar Refractivity: 110.1415 cm^3
• Polarizability: 43.080524 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.2
• LOG S: -4.81
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5