N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-[2-(morpholin-4-yl)ethyl]piperazine-1-carboxamide

• ChemBase ID: 655926
• Molecular Formular: C17H30N6O2
• Molecular Mass: 350.4591
• Monoisotopic Mass: 350.24302423
• SMILES: c1(c(nn(c1)CC)C)NC(=O)N1CCN(CC1)CCN1CCOCC1
• Canonical SMILES: CCn1cc(c(n1)C)NC(=O)N1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C17H30N6O2/c1-3-23-14-16(15(2)19-23)18-17(24)22-8-6-20(7-9-22)4-5-21-10-12-25-13-11-21/h14H,3-13H2,1-2H3,(H,18,24)
• InChIKey: BJSFIJZOONZUKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-[2-(morpholin-4-yl)ethyl]piperazine-1-carboxamide
• IUPAC Traditional name: N-(1-ethyl-3-methylpyrazol-4-yl)-4-[2-(morpholin-4-yl)ethyl]piperazine-1-carboxamide
• Synonyms: N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.202382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0623624
• LogD (pH = 7.4): -0.43969467
• Log P: -0.111935385
• Molar Refractivity: 110.7783 cm^3
• Polarizability: 37.401073 Å^3
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.06
• LOG S: -3.01
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 5