3-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-4-chloro-1-methyl-1H-pyrazole

• ChemBase ID: 623351
• Molecular Formular: C12H17ClN4O
• Molecular Mass: 268.74258
• Monoisotopic Mass: 268.10908886
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)NCCC3)c(cn(n1)C)Cl
• Canonical SMILES: Cn1nc(c(c1)Cl)C(=O)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C12H17ClN4O/c1-16-6-9(13)11(15-16)12(18)17-5-8-3-2-4-14-10(8)7-17/h6,8,10,14H,2-5,7H2,1H3/t8-,10+/m0/s1
• InChIKey: JOZUMDZQRDVGHM-WCBMZHEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-4-chloro-1-methyl-1H-pyrazole
• IUPAC Traditional name: 3-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-carbonyl]-4-chloro-1-methylpyrazole
• Synonyms: (4aS*,7aS*)-6-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]octahydro-1H-pyrrolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4619904
• LogD (pH = 7.4): -1.438028
• Log P: 0.7231511
• Molar Refractivity: 80.8428 cm^3
• Polarizability: 26.670286 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.09
• LOG S: -2.39
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 1