(3S,5R)-1-(1-propyl-1H-pyrazole-5-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 691786
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: c1(C(=O)N2C[C@H](C(=O)N3CCCC3)C[C@@H](C2)C(=O)O)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1C[C@H](C[C@H](C1)C(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C18H26N4O4/c1-2-7-22-15(5-6-19-22)17(24)21-11-13(10-14(12-21)18(25)26)16(23)20-8-3-4-9-20/h5-6,13-14H,2-4,7-12H2,1H3,(H,25,26)/t13-,14+/m1/s1
• InChIKey: VVWDXWDQPLAXPW-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-(1-propyl-1H-pyrazole-5-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-(2-propylpyrazole-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9825244
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3746818
• LogD (pH = 7.4): -3.0171115
• Log P: 0.15230684
• Molar Refractivity: 106.4537 cm^3
• Polarizability: 36.04568 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.94
• LOG S: -2.35
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5