1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 751702
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N1CCC(CC1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-13(2)15-12-16(20(3)19-15)18(24)22-10-6-14(7-11-22)17(23)21-8-4-5-9-21/h12-14H,4-11H2,1-3H3
• InChIKey: UYMNFOWQYBHCQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-4-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(1-pyrrolidinylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1132349
• LogD (pH = 7.4): 1.1133084
• Log P: 1.1133094
• Molar Refractivity: 105.0421 cm^3
• Polarizability: 35.369526 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.04
• LOG S: -2.9
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3