(3aR,7aS)-2-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 744611
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=C(C3)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C20H23N3O2/c1-13-6-7-15-11-23(12-16(15)8-13)20(24)18-10-21-22-19(18)14-4-3-5-17(9-14)25-2/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3,(H,21,22)/t15-,16+/m1/s1
• InChIKey: LBTZSGQUBVKCAS-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.619593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.893394
• LogD (pH = 7.4): 2.8931606
• Log P: 2.893421
• Molar Refractivity: 99.1272 cm^3
• Polarizability: 38.323803 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -3.9
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3