2-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]-2-[4-(1H-pyrazol-5-yl)phenyl]acetic acid

• ChemBase ID: 446495
• Molecular Formular: C19H17N5O3
• Molecular Mass: 363.36998
• Monoisotopic Mass: 363.13313943
• SMILES: c12c(non1)ccc(c2)CN(C(C(=O)O)c1ccc(c2[nH]ncc2)cc1)C
• Canonical SMILES: CN(C(c1ccc(cc1)c1ccn[nH]1)C(=O)O)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H17N5O3/c1-24(11-12-2-7-16-17(10-12)23-27-22-16)18(19(25)26)14-5-3-13(4-6-14)15-8-9-20-21-15/h2-10,18H,11H2,1H3,(H,20,21)(H,25,26)
• InChIKey: XQUHGIWRMPVSQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]-2-[4-(1H-pyrazol-5-yl)phenyl]acetic acid
• IUPAC Traditional name: [(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino][4-(2H-pyrazol-3-yl)phenyl]acetic acid
• Synonyms: [(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino][4-(1H-pyrazol-5-yl)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4385694
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.1727498
• LogD (pH = 7.4): -0.1846271
• Log P: -0.1728989
• Molar Refractivity: 99.8211 cm^3
• Polarizability: 39.704605 Å^3
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.43
• LOG S: -6.84
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 6