(3S,5S)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 817921
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: [C@@H]1(C(=O)N2CCCC2)CN(C(=O)CCc2n[nH]c(c2C)C)C[C@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H](C1)C(=O)N1CCCC1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H28N4O4/c1-12-13(2)20-21-16(12)5-6-17(24)23-10-14(9-15(11-23)19(26)27)18(25)22-7-3-4-8-22/h14-15H,3-11H2,1-2H3,(H,20,21)(H,26,27)/t14-,15-/m0/s1
• InChIKey: YKLYGPQSVRZNGM-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5S)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5S*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.021701
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2589799
• LogD (pH = 7.4): -2.912174
• Log P: 0.12751569
• Molar Refractivity: 100.5071 cm^3
• Polarizability: 38.00068 Å^3
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.79
• LOG S: -2.62
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 5