2-[4-(dimethylcarbamoyl)phenyl]-2-{methyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}acetic acid

• ChemBase ID: 528249
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(c(n(nc1C)C)C)CN(C(C(=O)O)c1ccc(C(=O)N(C)C)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)C(N(Cc1c(C)nn(c1C)C)C)C(=O)O)N(C)C
• InChI: InChI=1S/C19H26N4O3/c1-12-16(13(2)23(6)20-12)11-22(5)17(19(25)26)14-7-9-15(10-8-14)18(24)21(3)4/h7-10,17H,11H2,1-6H3,(H,25,26)
• InChIKey: ZHSHBFUBAAXDGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylcarbamoyl)phenyl]-2-{methyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}acetic acid
• IUPAC Traditional name: [4-(dimethylcarbamoyl)phenyl]({methyl[(trimethylpyrazol-4-yl)methyl]amino})acetic acid
• Synonyms: {4-[(dimethylamino)carbonyl]phenyl}{methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0405164
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3377258
• LogD (pH = 7.4): -1.3757154
• Log P: -1.338397
• Molar Refractivity: 112.5596 cm^3
• Polarizability: 37.941772 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -4.77
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6