2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 660733
• Molecular Formular: C18H29N5O3
• Molecular Mass: 363.45456
• Monoisotopic Mass: 363.22703981
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1C(C(=O)N2CCOCC2)CNCC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCNCC1C(=O)N1CCOCC1
• InChI: InChI=1S/C18H29N5O3/c1-4-15-13(2)20-23(14(15)3)12-17(24)22-6-5-19-11-16(22)18(25)21-7-9-26-10-8-21/h16,19H,4-12H2,1-3H3
• InChIKey: RXQBEJPHQMZYRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
• Synonyms: 4-({1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-piperazinyl}carbonyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.80629
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1902072
• LogD (pH = 7.4): -0.7822215
• Log P: -0.6156595
• Molar Refractivity: 109.3204 cm^3
• Polarizability: 37.747833 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.07
• LOG S: -2.76
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4