N-[3-(azepan-1-yl)-2-hydroxypropyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 396320
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCC(CN1CCCCCC1)O
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)NCC(CN1CCCCCC1)O
• InChI: InChI=1S/C16H28N4O2/c1-2-7-13-10-15(19-18-13)16(22)17-11-14(21)12-20-8-5-3-4-6-9-20/h10,14,21H,2-9,11-12H2,1H3,(H,17,22)(H,18,19)
• InChIKey: FEWUIAVHXQBRAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[3-(1-azepanyl)-2-hydroxypropyl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.89957
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.066583
• LogD (pH = 7.4): -0.59235954
• Log P: 0.7667631
• Molar Refractivity: 88.142 cm^3
• Polarizability: 33.42304 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.15
• LOG S: -3.29
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 7