2-(1H-indazol-3-yl)-1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 627973
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: n1c(onc1CCOC)C1CN(C(=O)Cc2n[nH]c3c2cccc3)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N5O3/c1-26-10-8-17-20-19(27-23-17)13-5-4-9-24(12-13)18(25)11-16-14-6-2-3-7-15(14)21-22-16/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,21,22)
• InChIKey: QSTIMYHMZYWWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indazol-3-yl)-1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(1H-indazol-3-yl)-1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
• Synonyms: 3-(2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}-2-oxoethyl)-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.712284
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9537121
• LogD (pH = 7.4): 1.9536992
• Log P: 1.95372
• Molar Refractivity: 101.1005 cm^3
• Polarizability: 38.860844 Å^3
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.27
• LOG S: -3.89
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 5