N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 842930
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: C1(C(=O)N(Cc2n[nH]cc2)C)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1n[nH]cc1)C)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C16H19N5O2/c1-20(10-14-5-7-18-19-14)16(23)12-8-15(22)21(9-12)11-13-4-2-3-6-17-13/h2-7,12H,8-11H2,1H3,(H,18,19)
• InChIKey: YBOALYZXQSZWRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185531
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6562148
• LogD (pH = 7.4): -0.6386985
• Log P: -0.6384702
• Molar Refractivity: 84.5674 cm^3
• Polarizability: 32.277287 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.44
• LOG S: -0.27
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5