2-(azepan-1-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase ID: 313709
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n1(c(c(cn1)C(NC(=O)CN1CCCCCC1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)CN1CCCCCC1
• InChI: InChI=1S/C19H27N5O/c1-15(22-19(25)14-23-11-7-3-4-8-12-23)17-13-21-24(16(17)2)18-9-5-6-10-20-18/h5-6,9-10,13,15H,3-4,7-8,11-12,14H2,1-2H3,(H,22,25)
• InChIKey: STUOJZNKWDWQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC Traditional name: 2-(azepan-1-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}acetamide
• Synonyms: 2-(1-azepanyl)-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3181591
• LogD (pH = 7.4): 1.4496125
• Log P: 2.1830342
• Molar Refractivity: 100.234 cm^3
• Polarizability: 38.018215 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -3.29
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5