1-[(2S)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)pyrrolidine-2-carbonyl]piperidine

• ChemBase ID: 863174
• Molecular Formular: C15H21ClN4O2
• Molecular Mass: 324.80584
• Monoisotopic Mass: 324.13530361
• SMILES: c1(C(=O)N2[C@H](C(=O)N3CCCCC3)CCC2)c(cn(n1)C)Cl
• Canonical SMILES: Cn1nc(c(c1)Cl)C(=O)N1CCC[C@H]1C(=O)N1CCCCC1
• InChI: InChI=1S/C15H21ClN4O2/c1-18-10-11(16)13(17-18)15(22)20-9-5-6-12(20)14(21)19-7-3-2-4-8-19/h10,12H,2-9H2,1H3/t12-/m0/s1
• InChIKey: VPYWQQCLKKUJGH-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)pyrrolidine-2-carbonyl]piperidine
• IUPAC Traditional name: 1-[(2S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)pyrrolidine-2-carbonyl]piperidine
• Synonyms: 1-{1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-L-prolyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.018633
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2755058
• LogD (pH = 7.4): 1.275506
• Log P: 1.275506
• Molar Refractivity: 95.3945 cm^3
• Polarizability: 31.911306 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.16
• LOG S: -3.02
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2