N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-(pyrrolidin-1-yl)benzamide

• ChemBase ID: 692634
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1(c(N2CCCC2)cccc1)C(=O)NCc1[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)CNC(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C16H20N4O/c1-12-10-13(19-18-12)11-17-16(21)14-6-2-3-7-15(14)20-8-4-5-9-20/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H,17,21)(H,18,19)
• InChIKey: BRDSBWUODSYSEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-(pyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-[(5-methyl-2H-pyrazol-3-yl)methyl]-2-(pyrrolidin-1-yl)benzamide
• Synonyms: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-pyrrolidin-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.525884
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6397489
• LogD (pH = 7.4): 1.6414107
• Log P: 1.6414319
• Molar Refractivity: 84.7717 cm^3
• Polarizability: 30.940094 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.19
• LOG S: -3.15
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4