N-cyclopropyl-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine-2-carboxamide

• ChemBase ID: 653655
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c1(C(=O)N2C(C(=O)NC3CC3)CNCC2)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCNCC1C(=O)NC1CC1)CC(C)C
• InChI: InChI=1S/C18H29N5O2/c1-4-23-15(10-14(21-23)9-12(2)3)18(25)22-8-7-19-11-16(22)17(24)20-13-5-6-13/h10,12-13,16,19H,4-9,11H2,1-3H3,(H,20,24)
• InChIKey: XGTYMRVVPYRYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.907282
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.99615955
• LogD (pH = 7.4): 0.40937743
• Log P: 0.57571036
• Molar Refractivity: 107.3427 cm^3
• Polarizability: 36.898804 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.68
• LOG S: -2.46
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6