N-methyl-2-{4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}acetamide

• ChemBase ID: 335189
• Molecular Formular: C15H27N5O
• Molecular Mass: 293.40778
• Monoisotopic Mass: 293.22156051
• SMILES: c1(c(nn(c1)CCC)C)CN1CCN(CC(=O)NC)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCN(CC1)CC(=O)NC)C
• InChI: InChI=1S/C15H27N5O/c1-4-5-20-11-14(13(2)17-20)10-18-6-8-19(9-7-18)12-15(21)16-3/h11H,4-10,12H2,1-3H3,(H,16,21)
• InChIKey: OCLLRTJLDVGOQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}acetamide
• IUPAC Traditional name: N-methyl-2-{4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-1-yl}acetamide
• Synonyms: N-methyl-2-{4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.334334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5239022
• LogD (pH = 7.4): -0.086006545
• Log P: 0.0950395
• Molar Refractivity: 96.2218 cm^3
• Polarizability: 32.603718 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.12
• LOG S: -2.75
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6