3-(1H-1,2,3-benzotriazol-1-yl)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase ID: 373875
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CCn2nnc3c2cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)CCn1nnc2c1cccc2
• InChI: InChI=1S/C18H22N6O2/c1-12(2)17-19-18(26-21-17)15-8-5-10-23(15)16(25)9-11-24-14-7-4-3-6-13(14)20-22-24/h3-4,6-7,12,15H,5,8-11H2,1-2H3
• InChIKey: UATJDIACMFBWTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6492748
• LogD (pH = 7.4): 2.649279
• Log P: 2.649279
• Molar Refractivity: 107.3415 cm^3
• Polarizability: 37.29898 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.51
• LOG S: -3.07
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5