4-{5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase ID: 432718
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(C(=O)N2CC(OCCC2)CN2CCCC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C20H26N4O3/c25-16-6-4-15(5-7-16)18-12-19(22-21-18)20(26)24-10-3-11-27-17(14-24)13-23-8-1-2-9-23/h4-7,12,17,25H,1-3,8-11,13-14H2,(H,21,22)
• InChIKey: NYBMVZZRYLJKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC Traditional name: 4-{5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrazol-3-yl}phenol
• Synonyms: 4-(5-{[2-(1-pyrrolidinylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1H-pyrazol-3-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.224091
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4410994
• LogD (pH = 7.4): 0.26994312
• Log P: 1.1295588
• Molar Refractivity: 104.41 cm^3
• Polarizability: 40.701374 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.05
• LOG S: -2.67
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 4