3-{5-[1-(4-chloro-1H-pyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

• ChemBase ID: 865049
• Molecular Formular: C12H11ClN6O
• Molecular Mass: 290.70834
• Monoisotopic Mass: 290.06828668
• SMILES: n1c(C(n2ncc(c2)Cl)C)onc1c1nnc(cc1)C
• Canonical SMILES: Clc1cnn(c1)C(c1onc(n1)c1ccc(nn1)C)C
• InChI: InChI=1S/C12H11ClN6O/c1-7-3-4-10(17-16-7)11-15-12(20-18-11)8(2)19-6-9(13)5-14-19/h3-6,8H,1-2H3
• InChIKey: GQJZUKDSYHQPCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[1-(4-chloro-1H-pyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• IUPAC Traditional name: 3-{5-[1-(4-chloropyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• Synonyms: 3-{5-[1-(4-chloro-1H-pyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6910386
• LogD (pH = 7.4): 1.6910675
• Log P: 1.6910678
• Molar Refractivity: 96.1528 cm^3
• Polarizability: 27.70343 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.08
• LOG S: -3.1
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 3