N-[(3S,4R)-1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 601785
• Molecular Formular: C14H23ClN4O
• Molecular Mass: 298.81162
• Monoisotopic Mass: 298.15603906
• SMILES: n1n(cc(c1)Cl)CCN1C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)CCn1ncc(c1)Cl
• InChI: InChI=1S/C14H23ClN4O/c1-3-4-12-8-18(10-14(12)17-11(2)20)5-6-19-9-13(15)7-16-19/h7,9,12,14H,3-6,8,10H2,1-2H3,(H,17,20)/t12-,14-/m1/s1
• InChIKey: BQKNJMKCVFPJCD-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(4-chloropyrazol-1-yl)ethyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4-propylpyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.880638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.89377826
• LogD (pH = 7.4): 0.8319527
• Log P: 1.3623207
• Molar Refractivity: 91.3639 cm^3
• Polarizability: 31.238525 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -3.02
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6