1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase ID: 722111
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CCc2n[nH]c3c2CCCC3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H27N5O2/c1-12(2)18-20-19(26-23-18)16-8-5-11-24(16)17(25)10-9-15-13-6-3-4-7-14(13)21-22-15/h12,16H,3-11H2,1-2H3,(H,21,22)
• InChIKey: LDTBTYFIRMOJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• Synonyms: 3-{3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-3-oxopropyl}-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.484789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0147965
• LogD (pH = 7.4): 3.0149882
• Log P: 3.0149906
• Molar Refractivity: 100.0273 cm^3
• Polarizability: 37.17051 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -3.65
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 5