3-(4-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 518022
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(cn(nc1)CCC(=O)O)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C16H20N4O3/c21-16(22)3-5-20-11-13(8-18-20)10-19-6-7-23-15(12-19)14-2-1-4-17-9-14/h1-2,4,8-9,11,15H,3,5-7,10,12H2,(H,21,22)
• InChIKey: UNESKKFASJLSSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}pyrazol-1-yl)propanoic acid
• Synonyms: 3-{4-[(2-pyridin-3-ylmorpholin-4-yl)methyl]-1H-pyrazol-1-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8668706
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9798054
• LogD (pH = 7.4): -2.8112082
• Log P: -1.9554821
• Molar Refractivity: 95.4885 cm^3
• Polarizability: 32.587395 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.56
• LOG S: -1.8
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 6