1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidine-1-sulfonyl)piperazine

• ChemBase ID: 850536
• Molecular Formular: C19H27N5O2S
• Molecular Mass: 389.51498
• Monoisotopic Mass: 389.18854613
• SMILES: S(=O)(=O)(N1CCN(Cc2c(nn(c2)C)c2ccccc2)CC1)N1CCCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H27N5O2S/c1-21-15-18(19(20-21)17-7-3-2-4-8-17)16-22-11-13-24(14-12-22)27(25,26)23-9-5-6-10-23/h2-4,7-8,15H,5-6,9-14,16H2,1H3
• InChIKey: YITWQLNNYLKYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidine-1-sulfonyl)piperazine
• IUPAC Traditional name: 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(pyrrolidine-1-sulfonyl)piperazine
• Synonyms: 1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidin-1-ylsulfonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.44848296
• LogD (pH = 7.4): 1.3058789
• Log P: 1.3417263
• Molar Refractivity: 118.2997 cm^3
• Polarizability: 43.318542 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.05
• LOG S: -2.38
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3