2-(2H-1,3-benzodioxol-5-yl)-2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}acetic acid

• ChemBase ID: 716917
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: n1n(c(cc1C)C)CCCN(C(c1cc2c(OCO2)cc1)C(=O)O)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCO2)C(=O)O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C18H23N3O4/c1-12-9-13(2)21(19-12)8-4-7-20(3)17(18(22)23)14-5-6-15-16(10-14)25-11-24-15/h5-6,9-10,17H,4,7-8,11H2,1-3H3,(H,22,23)
• InChIKey: GUAWAYPPJZVTTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8629098
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.88534325
• LogD (pH = 7.4): -0.8856387
• Log P: -0.8833665
• Molar Refractivity: 103.7965 cm^3
• Polarizability: 35.75216 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.09
• LOG S: -6.43
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 7