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

• ChemBase ID: 850249
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c1([nH]nc(c1)CN(C(c1cc2c(OCO2)cc1)C(=O)O)C)C1CC1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCO2)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C17H19N3O4/c1-20(8-12-7-13(19-18-12)10-2-3-10)16(17(21)22)11-4-5-14-15(6-11)24-9-23-14/h4-7,10,16H,2-3,8-9H2,1H3,(H,18,19)(H,21,22)
• InChIKey: IAZQHVDIPGXSIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.499146
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3137117
• LogD (pH = 7.4): -1.3884102
• Log P: -0.116619505
• Molar Refractivity: 86.3184 cm^3
• Polarizability: 33.3527 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.96
• LOG S: -6.2
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 6