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

• ChemBase ID: 782873
• Molecular Formular: C16H19ClN4O
• Molecular Mass: 318.80126
• Monoisotopic Mass: 318.12473893
• SMILES: n1(ncc(c1)CN1CC(NC(=O)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C16H19ClN4O/c1-12(22)19-14-6-7-20(11-14)9-13-8-18-21(10-13)16-5-3-2-4-15(16)17/h2-5,8,10,14H,6-7,9,11H2,1H3,(H,19,22)
• InChIKey: OGJHEXGHMMYGFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38422027
• LogD (pH = 7.4): 1.2391137
• Log P: 1.5745704
• Molar Refractivity: 87.7274 cm^3
• Polarizability: 34.176163 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.48
• LOG S: -2.79
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4