2-[3-(2H-1,3-benzodioxol-5-yl)propanamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 594794
• Molecular Formular: C17H19N3O5
• Molecular Mass: 345.34986
• Monoisotopic Mass: 345.13247072
• SMILES: c1(C(C(=O)O)NC(=O)CCc2cc3c(OCO3)cc2)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C(=O)O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O5/c1-9-15(10(2)20-19-9)16(17(22)23)18-14(21)6-4-11-3-5-12-13(7-11)25-8-24-12/h3,5,7,16H,4,6,8H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)
• InChIKey: ANSIMVNEZAOCIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2H-1,3-benzodioxol-5-yl)propanamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: [3-(2H-1,3-benzodioxol-5-yl)propanamido](3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• Synonyms: {[3-(1,3-benzodioxol-5-yl)propanoyl]amino}(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9141839
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0813812
• LogD (pH = 7.4): -2.2898626
• Log P: 0.5023314
• Molar Refractivity: 88.3235 cm^3
• Polarizability: 33.741806 Å^3
• Polar Surface Area: 113.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.93
• LOG S: -2.51
• Polar Surface Area: 113.54 Å^2
• Rotatable Bonds: 6