4-chloro-3-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-pyrazol-5-amine

• ChemBase ID: 847242
• Molecular Formular: C12H15ClN6O2
• Molecular Mass: 310.7395
• Monoisotopic Mass: 310.09450143
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1[C@H](c2nc(no2)CC)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C12H15ClN6O2/c1-2-7-15-11(21-18-7)6-4-3-5-19(6)12(20)9-8(13)10(14)17-16-9/h6H,2-5H2,1H3,(H3,14,16,17)/t6-/m0/s1
• InChIKey: BJEFAIKZZMKWTI-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-chloro-5-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2H-pyrazol-3-amine
• Synonyms: 4-chloro-3-{[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.24083
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0981523
• LogD (pH = 7.4): 1.0975605
• Log P: 1.0981692
• Molar Refractivity: 78.097 cm^3
• Polarizability: 28.191107 Å^3
• Polar Surface Area: 113.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.04
• LOG S: -2.73
• Polar Surface Area: 113.93 Å^2
• Rotatable Bonds: 3