N-[3-(azepan-1-yl)-2-hydroxypropyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 830033
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: n1n(cc(c1)CCC(=O)NCC(CN1CCCCCC1)O)C
• Canonical SMILES: OC(CN1CCCCCC1)CNC(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C16H28N4O2/c1-19-12-14(10-18-19)6-7-16(22)17-11-15(21)13-20-8-4-2-3-5-9-20/h10,12,15,21H,2-9,11,13H2,1H3,(H,17,22)
• InChIKey: VEARGGKBAHGAHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-3-(1-methylpyrazol-4-yl)propanamide
• Synonyms: N-(3-azepan-1-yl-2-hydroxypropyl)-3-(1-methyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.481003
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7174802
• LogD (pH = 7.4): -1.2461665
• Log P: 0.58340067
• Molar Refractivity: 98.3135 cm^3
• Polarizability: 33.62744 Å^3
• Polar Surface Area: 70.39 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: 1.14
• LOG S: -2.42
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7