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

• ChemBase ID: 532089
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: c1(cn(nc1)CCC(=O)O)CN1CCC(Cn2nccc2)CC1
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C16H23N5O2/c22-16(23)4-9-21-13-15(10-18-21)11-19-7-2-14(3-8-19)12-20-6-1-5-17-20/h1,5-6,10,13-14H,2-4,7-9,11-12H2,(H,22,23)
• InChIKey: WYXRPLGGKWYRQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7082195
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9751904
• LogD (pH = 7.4): -2.014864
• Log P: -1.9725709
• Molar Refractivity: 109.5305 cm^3
• Polarizability: 33.204155 Å^3
• Polar Surface Area: 76.18 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: 0.22
• LOG S: -5.08
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 7