5-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-4-chloro-1-methyl-1H-pyrazole

• ChemBase ID: 828683
• Molecular Formular: C12H17ClN4O
• Molecular Mass: 268.74258
• Monoisotopic Mass: 268.10908886
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)NCCC3)n(ncc1Cl)C
• Canonical SMILES: Clc1cnn(c1C(=O)N1C[C@@H]2[C@H](C1)CCCN2)C
• InChI: InChI=1S/C12H17ClN4O/c1-16-11(9(13)5-15-16)12(18)17-6-8-3-2-4-14-10(8)7-17/h5,8,10,14H,2-4,6-7H2,1H3/t8-,10+/m0/s1
• InChIKey: PSSKGBWBCRDOJQ-WCBMZHEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-4-chloro-1-methyl-1H-pyrazole
• IUPAC Traditional name: 5-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-carbonyl]-4-chloro-1-methylpyrazole
• Synonyms: (4aS*,7aS*)-6-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]octahydro-1H-pyrrolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9278421
• LogD (pH = 7.4): -1.9038824
• Log P: 0.2573019
• Molar Refractivity: 81.0923 cm^3
• Polarizability: 26.670254 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