4-[1-(6-carbamoyl-2H-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid

• ChemBase ID: 597973
• Molecular Formular: C18H13N3O5
• Molecular Mass: 351.31292
• Monoisotopic Mass: 351.08552053
• SMILES: n1(nc(cc1)c1ccc(C(=O)O)cc1)c1c(cc2c(c1)OCO2)C(=O)N
• Canonical SMILES: NC(=O)c1cc2OCOc2cc1n1ccc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H13N3O5/c19-17(22)12-7-15-16(26-9-25-15)8-14(12)21-6-5-13(20-21)10-1-3-11(4-2-10)18(23)24/h1-8H,9H2,(H2,19,22)(H,23,24)
• InChIKey: KRZJKJFMQILAED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(6-carbamoyl-2H-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(6-carbamoyl-2H-1,3-benzodioxol-5-yl)pyrazol-3-yl]benzoic acid
• Synonyms: 4-{1-[6-(aminocarbonyl)-1,3-benzodioxol-5-yl]-1H-pyrazol-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.89821
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6143222
• LogD (pH = 7.4): -0.99188465
• Log P: 2.2235966
• Molar Refractivity: 91.2854 cm^3
• Polarizability: 35.992672 Å^3
• Polar Surface Area: 116.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.15
• LOG S: -3.6
• Polar Surface Area: 116.67 Å^2
• Rotatable Bonds: 4