3-(1-methyl-1H-pyrazol-5-yl)-N-[2-(pyridin-3-ylformamido)ethyl]propanamide

• ChemBase ID: 386835
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: n1(nccc1CCC(=O)NCCNC(=O)c1cnccc1)C
• Canonical SMILES: O=C(CCc1ccnn1C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C15H19N5O2/c1-20-13(6-8-19-20)4-5-14(21)17-9-10-18-15(22)12-3-2-7-16-11-12/h2-3,6-8,11H,4-5,9-10H2,1H3,(H,17,21)(H,18,22)
• InChIKey: OHTJQVTWZYKLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-5-yl)-N-[2-(pyridin-3-ylformamido)ethyl]propanamide
• IUPAC Traditional name: 3-(2-methylpyrazol-3-yl)-N-[2-(pyridin-3-ylformamido)ethyl]propanamide
• Synonyms: N-(2-{[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]amino}ethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.80491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6826059
• LogD (pH = 7.4): -0.6774516
• Log P: -0.6773853
• Molar Refractivity: 93.5276 cm^3
• Polarizability: 30.87776 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.89
• LOG S: -1.95
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7