4-(1H-pyrazol-4-yl)-N-[2-(pyridin-3-ylformamido)ethyl]butanamide

• ChemBase ID: 629872
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: n1[nH]cc(c1)CCCC(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(NCCNC(=O)c1cccnc1)CCCc1c[nH]nc1
• InChI: InChI=1S/C15H19N5O2/c21-14(5-1-3-12-9-19-20-10-12)17-7-8-18-15(22)13-4-2-6-16-11-13/h2,4,6,9-11H,1,3,5,7-8H2,(H,17,21)(H,18,22)(H,19,20)
• InChIKey: FGOBDDCIPRVTHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-4-yl)-N-[2-(pyridin-3-ylformamido)ethyl]butanamide
• IUPAC Traditional name: 4-(1H-pyrazol-4-yl)-N-[2-(pyridin-3-ylformamido)ethyl]butanamide
• Synonyms: N-(2-{[4-(1H-pyrazol-4-yl)butanoyl]amino}ethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.689156
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.12583144
• LogD (pH = 7.4): -0.12065301
• Log P: -0.12058631
• Molar Refractivity: 82.8811 cm^3
• Polarizability: 30.955622 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.24
• LOG S: -2.5
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 8