3-(azocan-1-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]propanamide

• ChemBase ID: 372915
• Molecular Formular: C17H30N4O
• Molecular Mass: 306.4463
• Monoisotopic Mass: 306.2419616
• SMILES: n1[nH]c(cc1C)CC(NC(=O)CCN1CCCCCCC1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)CCN1CCCCCCC1
• InChI: InChI=1S/C17H30N4O/c1-14(12-16-13-15(2)19-20-16)18-17(22)8-11-21-9-6-4-3-5-7-10-21/h13-14H,3-12H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: KFPMUCHRXCSBIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocan-1-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]propanamide
• IUPAC Traditional name: 3-(azocan-1-yl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]propanamide
• Synonyms: 3-azocan-1-yl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.9387586
• Log P: 1.6179656
• Molar Refractivity: 90.8882 cm^3
• Polarizability: 34.841583 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.854715
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8439579

供应商提供(Chembridge)

• Log P: 2.4
• LOG S: -3.48
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2