3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1H-indazole

• ChemBase ID: 480046
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCC2)n[nH]c2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C17H19N5O2/c1-10(2)15-18-16(24-21-15)13-8-5-9-22(13)17(23)14-11-6-3-4-7-12(11)19-20-14/h3-4,6-7,10,13H,5,8-9H2,1-2H3,(H,19,20)
• InChIKey: ZIDYDWQAKPOBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1H-indazole
• IUPAC Traditional name: 3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-indazole
• Synonyms: 3-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.18474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9716678
• LogD (pH = 7.4): 2.9709845
• Log P: 2.9716768
• Molar Refractivity: 90.2407 cm^3
• Polarizability: 34.276997 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.28
• LOG S: -3.11
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3