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

• ChemBase ID: 736844
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)Cc1ccccc1)NC(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)[C@@H]1[C@@H]3[C@H]1CNC3)nn2Cc1ccccc1)C
• InChI: InChI=1S/C23H26N4O2/c1-14(2)29-19-10-6-9-18-21(19)22(25-23(28)20-16-11-24-12-17(16)20)26-27(18)13-15-7-4-3-5-8-15/h3-10,14,16-17,20,24H,11-13H2,1-2H3,(H,25,26,28)/t16-,17+,20+
• InChIKey: KMFVSNZRDZLXDN-YRWFTTLQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.431832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16635627
• LogD (pH = 7.4): 0.0041072913
• Log P: 2.6171944
• Molar Refractivity: 125.0794 cm^3
• Polarizability: 44.527313 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.46
• LOG S: -5.0
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6