2-[4-(2,3-dihydro-1,4-benzodioxine-2-amido)-3,5-dimethyl-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 375781
• Molecular Formular: C16H17N3O5
• Molecular Mass: 331.32328
• Monoisotopic Mass: 331.11682066
• SMILES: n1(nc(c(c1C)NC(=O)C1Oc2c(OC1)cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C16H17N3O5/c1-9-15(10(2)19(18-9)7-14(20)21)17-16(22)13-8-23-11-5-3-4-6-12(11)24-13/h3-6,13H,7-8H2,1-2H3,(H,17,22)(H,20,21)
• InChIKey: FUXUJEPMMXOMNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,3-dihydro-1,4-benzodioxine-2-amido)-3,5-dimethyl-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [4-(2,3-dihydro-1,4-benzodioxine-2-amido)-3,5-dimethylpyrazol-1-yl]acetic acid
• Synonyms: {4-[(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)amino]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4551535
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3258185
• LogD (pH = 7.4): -2.5811992
• Log P: 0.4879111
• Molar Refractivity: 95.8518 cm^3
• Polarizability: 31.914242 Å^3
• Polar Surface Area: 102.68 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: -0.05
• LOG S: -2.88
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 4