N-[(3S,4R)-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 566807
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C19H32N4O2/c1-6-8-15-11-22(12-17(15)20-14(5)24)19(25)18-10-16(9-13(3)4)21-23(18)7-2/h10,13,15,17H,6-9,11-12H2,1-5H3,(H,20,24)/t15-,17-/m1/s1
• InChIKey: ZMQQDDYDGURDEK-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-propylpyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.371483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8778476
• LogD (pH = 7.4): 1.8779258
• Log P: 1.8779267
• Molar Refractivity: 110.4059 cm^3
• Polarizability: 37.92845 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.98
• LOG S: -2.58
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7