3-{4-[5-(2-methoxybenzamido)-1H-pyrazol-1-yl]piperidin-1-yl}propanoic acid

• ChemBase ID: 319786
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: c1(n(ncc1)C1CCN(CCC(=O)O)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)CCC(=O)O
• InChI: InChI=1S/C19H24N4O4/c1-27-16-5-3-2-4-15(16)19(26)21-17-6-10-20-23(17)14-7-11-22(12-8-14)13-9-18(24)25/h2-6,10,14H,7-9,11-13H2,1H3,(H,21,26)(H,24,25)
• InChIKey: YPASURZYRZEDSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[5-(2-methoxybenzamido)-1H-pyrazol-1-yl]piperidin-1-yl}propanoic acid
• IUPAC Traditional name: 3-{4-[5-(2-methoxybenzamido)pyrazol-1-yl]piperidin-1-yl}propanoic acid
• Synonyms: 3-(4-{5-[(2-methoxybenzoyl)amino]-1H-pyrazol-1-yl}piperidin-1-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0937467
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5652708
• LogD (pH = 7.4): -1.5693713
• Log P: -1.5644501
• Molar Refractivity: 112.4465 cm^3
• Polarizability: 38.26938 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.37
• LOG S: -3.08
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7