(3aR,7aS)-N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase ID: 481254
• Molecular Formular: C17H18ClN5O
• Molecular Mass: 343.81072
• Monoisotopic Mass: 343.1199879
• SMILES: N1(C(=O)Nc2cc(c(n3ncnc3)cc2)Cl)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Nc1ccc(c(c1)Cl)n1cncn1
• InChI: InChI=1S/C17H18ClN5O/c18-15-7-14(5-6-16(15)23-11-19-10-20-23)21-17(24)22-8-12-3-1-2-4-13(12)9-22/h1-2,5-7,10-13H,3-4,8-9H2,(H,21,24)/t12-,13+
• InChIKey: SLXPMCXMENTLKJ-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC Traditional name: (3aR,7aS)-N-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• Synonyms: (3aR*,7aS*)-N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.110521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.527244
• LogD (pH = 7.4): 2.527338
• Log P: 2.5273392
• Molar Refractivity: 96.7323 cm^3
• Polarizability: 35.62359 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -4.05
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 2