N-[(3S,4R)-4-propyl-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 638475
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: N1(C(=O)CCCc2c[nH]nc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CCCc1cn[nH]c1
• InChI: InChI=1S/C16H26N4O2/c1-3-5-14-10-20(11-15(14)19-12(2)21)16(22)7-4-6-13-8-17-18-9-13/h8-9,14-15H,3-7,10-11H2,1-2H3,(H,17,18)(H,19,21)/t14-,15-/m1/s1
• InChIKey: NMGXTHKYKFCWTN-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-propyl-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-propyl-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-propyl-1-[4-(1H-pyrazol-4-yl)butanoyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2943
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.78310657
• LogD (pH = 7.4): 0.7832486
• Log P: 0.7832505
• Molar Refractivity: 85.4492 cm^3
• Polarizability: 32.779266 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.84
• LOG S: -2.15
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7