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

• ChemBase ID: 512214
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: c1(n(ncc1)C1CCN(CCC(=O)O)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)CCC(=O)O
• InChI: InChI=1S/C19H24N4O4/c1-27-16-4-2-14(3-5-16)19(26)21-17-6-10-20-23(17)15-7-11-22(12-8-15)13-9-18(24)25/h2-6,10,15H,7-9,11-13H2,1H3,(H,21,26)(H,24,25)
• InChIKey: WVEJZIFQCVUVGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.094021
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5652717
• LogD (pH = 7.4): -1.5693696
• Log P: -1.5644503
• Molar Refractivity: 112.4465 cm^3
• Polarizability: 38.266785 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: 1.76
• LOG S: -3.42
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7