1-methyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-phenylpiperazine

• ChemBase ID: 715872
• Molecular Formular: C19H28N4
• Molecular Mass: 312.45242
• Monoisotopic Mass: 312.23139692
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C19H28N4/c1-4-10-23-16(2)18(13-20-23)14-22-12-11-21(3)19(15-22)17-8-6-5-7-9-17/h5-9,13,19H,4,10-12,14-15H2,1-3H3
• InChIKey: YYQDHTROMMWNRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-phenylpiperazine
• IUPAC Traditional name: 1-methyl-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]-2-phenylpiperazine
• Synonyms: 1-methyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2642706
• LogD (pH = 7.4): 2.0306416
• Log P: 3.0527542
• Molar Refractivity: 108.2593 cm^3
• Polarizability: 37.33661 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.99
• LOG S: -2.17
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5