2-{[2-(dimethylamino)ethyl](methyl)amino}-2-[4-(1H-pyrazol-5-yl)phenyl]acetic acid

• ChemBase ID: 780936
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: c1([nH]ncc1)c1ccc(C(C(=O)O)N(CCN(C)C)C)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)c1ccn[nH]1)C(=O)O)CCN(C)C
• InChI: InChI=1S/C16H22N4O2/c1-19(2)10-11-20(3)15(16(21)22)13-6-4-12(5-7-13)14-8-9-17-18-14/h4-9,15H,10-11H2,1-3H3,(H,17,18)(H,21,22)
• InChIKey: ISSTWXWZJIXNFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2652268
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.502208
• LogD (pH = 7.4): -1.2423545
• Log P: -1.2476059
• Molar Refractivity: 87.1508 cm^3
• Polarizability: 34.529533 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.57
• LOG S: -5.67
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 7