2-(2-methoxyphenyl)-N-(1-methyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 719358
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: C(=O)(N1C(c2c(OC)cccc2)CCC1)Nc1n(ncc1)C
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)Nc1ccnn1C
• InChI: InChI=1S/C16H20N4O2/c1-19-15(9-10-17-19)18-16(21)20-11-5-7-13(20)12-6-3-4-8-14(12)22-2/h3-4,6,8-10,13H,5,7,11H2,1-2H3,(H,18,21)
• InChIKey: QHZGQSXPKSBJHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-N-(1-methyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(2-methoxyphenyl)-N-(2-methylpyrazol-3-yl)pyrrolidine-1-carboxamide
• Synonyms: 2-(2-methoxyphenyl)-N-(1-methyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.230905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.874209
• LogD (pH = 7.4): 1.8742788
• Log P: 1.8742802
• Molar Refractivity: 95.8348 cm^3
• Polarizability: 31.829308 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.45
• LOG S: -2.63
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3