N-[(3S,4R)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 572476
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H28N4O2/c1-5-10-25-15(3)18(11-22-25)21(27)24-12-19(20(13-24)23-16(4)26)17-8-6-14(2)7-9-17/h6-9,11,19-20H,5,10,12-13H2,1-4H3,(H,23,26)/t19-,20+/m0/s1
• InChIKey: LLPTXLDPDKIYNQ-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(5-methyl-1-propylpyrazole-4-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.409652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8745596
• LogD (pH = 7.4): 1.874603
• Log P: 1.8746035
• Molar Refractivity: 117.7683 cm^3
• Polarizability: 40.071632 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.87
• LOG S: -3.48
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5