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

• ChemBase ID: 462476
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1[nH]c(cc1CNC(=O)c1c(C2CNCC2)cccc1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1ccccc1C1CNCC1
• InChI: InChI=1S/C17H22N4O2/c1-23-11-14-8-13(20-21-14)10-19-17(22)16-5-3-2-4-15(16)12-6-7-18-9-12/h2-5,8,12,18H,6-7,9-11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: GMAJOMNRQCILSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.801452
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.542802
• LogD (pH = 7.4): -2.1785588
• Log P: 0.5053779
• Molar Refractivity: 89.9985 cm^3
• Polarizability: 33.86131 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.23
• LOG S: -3.0
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 6