3-(4-{[methyl(oxan-4-ylmethyl)amino]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 559536
• Molecular Formular: C14H23N3O3
• Molecular Mass: 281.35072
• Monoisotopic Mass: 281.17394161
• SMILES: c1(cn(nc1)CCC(=O)O)CN(CC1CCOCC1)C
• Canonical SMILES: CN(Cc1cnn(c1)CCC(=O)O)CC1CCOCC1
• InChI: InChI=1S/C14H23N3O3/c1-16(9-12-3-6-20-7-4-12)10-13-8-15-17(11-13)5-2-14(18)19/h8,11-12H,2-7,9-10H2,1H3,(H,18,19)
• InChIKey: JRHKWEKWUSEJEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[methyl(oxan-4-ylmethyl)amino]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-{[methyl(oxan-4-ylmethyl)amino]methyl}pyrazol-1-yl)propanoic acid
• Synonyms: 3-(4-{[methyl(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}-1H-pyrazol-1-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8277297
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2576702
• LogD (pH = 7.4): -2.2593455
• Log P: -2.25276
• Molar Refractivity: 87.5816 cm^3
• Polarizability: 29.420444 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.17
• LOG S: -3.47
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7