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

• ChemBase ID: 525081
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: N1(C(=O)Nc2cc(n3nccc3)ccc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H20N4O/c23-18(21-12-14-5-1-2-6-15(14)13-21)20-16-7-3-8-17(11-16)22-10-4-9-19-22/h1-4,7-11,14-15H,5-6,12-13H2,(H,20,23)/t14-,15+
• InChIKey: HQDZQWUHLUPMDV-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.176223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6097572
• LogD (pH = 7.4): 2.6098127
• Log P: 2.6098142
• Molar Refractivity: 92.7534 cm^3
• Polarizability: 34.614 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.51
• LOG S: -3.59
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2