4-{5-[(2S)-1-(1H-1,2,3-triazole-5-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase ID: 446188
• Molecular Formular: C14H13N7O2
• Molecular Mass: 311.29872
• Monoisotopic Mass: 311.11307269
• SMILES: n1c(onc1c1ccncc1)[C@H]1N(C(=O)c2[nH]nnc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)c1ccncc1)c1cnn[nH]1
• InChI: InChI=1S/C14H13N7O2/c22-14(10-8-16-20-18-10)21-7-1-2-11(21)13-17-12(19-23-13)9-3-5-15-6-4-9/h3-6,8,11H,1-2,7H2,(H,16,18,20)/t11-/m0/s1
• InChIKey: YAZCKFDZLHXVCS-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(2S)-1-(1H-1,2,3-triazole-5-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC Traditional name: 4-{5-[(2S)-1-(3H-1,2,3-triazole-4-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• Synonyms: 4-{5-[(2S)-1-(1H-1,2,3-triazol-5-ylcarbonyl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.120014
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.19444208
• LogD (pH = 7.4): -0.83048546
• Log P: 0.2854758
• Molar Refractivity: 91.9479 cm^3
• Polarizability: 29.922287 Å^3
• Polar Surface Area: 113.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.74
• LOG S: -2.15
• Polar Surface Area: 113.69 Å^2
• Rotatable Bonds: 3