5-{1-[3-(2-methyl-1H-imidazol-1-yl)propyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 566516
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: n1c(onc1C(C)C)C1N(CCCn2c(ncc2)C)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1CCCn1ccnc1C)C
• InChI: InChI=1S/C16H25N5O/c1-12(2)15-18-16(22-19-15)14-6-4-8-21(14)10-5-9-20-11-7-17-13(20)3/h7,11-12,14H,4-6,8-10H2,1-3H3
• InChIKey: MRGJEAUIDPYCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[3-(2-methyl-1H-imidazol-1-yl)propyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-isopropyl-5-{1-[3-(2-methylimidazol-1-yl)propyl]pyrrolidin-2-yl}-1,2,4-oxadiazole
• Synonyms: 3-isopropyl-5-{1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8995777
• LogD (pH = 7.4): 1.6296614
• Log P: 2.2948666
• Molar Refractivity: 86.9025 cm^3
• Polarizability: 32.66972 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.94
• LOG S: -1.21
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 6