(2S)-1-{5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidine-2-carboxamide

• ChemBase ID: 828418
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: n1c(onc1C(C)C)c1cnc(N2[C@H](C(=O)N)CCC2)cc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1c1ccc(cn1)c1onc(n1)C(C)C
• InChI: InChI=1S/C15H19N5O2/c1-9(2)14-18-15(22-19-14)10-5-6-12(17-8-10)20-7-3-4-11(20)13(16)21/h5-6,8-9,11H,3-4,7H2,1-2H3,(H2,16,21)/t11-/m0/s1
• InChIKey: VENJYUVHFHXTKS-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]pyrrolidine-2-carboxamide
• Synonyms: 1-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.134511
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3549042
• LogD (pH = 7.4): 2.4187932
• Log P: 2.4196746
• Molar Refractivity: 93.3798 cm^3
• Polarizability: 31.117237 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.34
• LOG S: -3.05
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 3