{1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]azepan-2-yl}methanol

• ChemBase ID: 834211
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(C(=O)N2C(CO)CCCCC2)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCCCC1CO
• InChI: InChI=1S/C18H23N3O3/c1-24-15-8-6-13(7-9-15)16-11-17(20-19-16)18(23)21-10-4-2-3-5-14(21)12-22/h6-9,11,14,22H,2-5,10,12H2,1H3,(H,19,20)
• InChIKey: PKKQQUOQVZGFJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]azepan-2-yl}methanol
• IUPAC Traditional name: {1-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]azepan-2-yl}methanol
• Synonyms: (1-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-2-azepanyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.425001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0353558
• LogD (pH = 7.4): 2.031447
• Log P: 2.0354276
• Molar Refractivity: 92.4276 cm^3
• Polarizability: 36.218678 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -2.11
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4