3-(4-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 552228
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: c1(cn(nc1)CCC(=O)O)CN1CC(OCCC1)CN1CCCC1
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C17H28N4O3/c22-17(23)4-8-21-12-15(10-18-21)11-20-7-3-9-24-16(14-20)13-19-5-1-2-6-19/h10,12,16H,1-9,11,13-14H2,(H,22,23)
• InChIKey: GHUUGWGKRDFFFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyrazol-1-yl)propanoic acid
• Synonyms: 3-(4-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6097603
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1414826
• LogD (pH = 7.4): -2.3793416
• Log P: -2.3737009
• Molar Refractivity: 103.4583 cm^3
• Polarizability: 35.735325 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.92
• LOG S: -4.51
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 7