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

• ChemBase ID: 792812
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: c1(C(=O)N2C(CO)CCCCC2)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: OCC1CCCCCN1C(=O)c1n[nH]c(c1)COc1ccccc1OC
• InChI: InChI=1S/C19H25N3O4/c1-25-17-8-4-5-9-18(17)26-13-14-11-16(21-20-14)19(24)22-10-6-2-3-7-15(22)12-23/h4-5,8-9,11,15,23H,2-3,6-7,10,12-13H2,1H3,(H,20,21)
• InChIKey: PSXZWWLADMSNDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.077291
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9549917
• LogD (pH = 7.4): 1.9541143
• Log P: 1.9550041
• Molar Refractivity: 98.3672 cm^3
• Polarizability: 37.419758 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.25
• LOG S: -3.34
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 6