(3aR,7aS)-2-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 731221
• Molecular Formular: C19H23N3
• Molecular Mass: 293.40602
• Monoisotopic Mass: 293.18919775
• SMILES: N1(C[C@H]2[C@@H](C1)CC=CC2)Cc1ccc(Cn2nccc2)cc1
• Canonical SMILES: C1=CC[C@H]2[C@@H](C1)CN(C2)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C19H23N3/c1-2-5-19-15-21(14-18(19)4-1)12-16-6-8-17(9-7-16)13-22-11-3-10-20-22/h1-3,6-11,18-19H,4-5,12-15H2/t18-,19+
• InChIKey: OIWZCHOBOXMKJB-KDURUIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[4-(1H-pyrazol-1-ylmethyl)benzyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.21047933
• LogD (pH = 7.4): 0.5180168
• Log P: 3.2662086
• Molar Refractivity: 103.1173 cm^3
• Polarizability: 34.92416 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.02
• LOG S: -2.91
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4