2-({3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]phenyl}amino)acetic acid

• ChemBase ID: 377310
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: n1(C2CN(C(=O)c3cc(NCC(=O)O)ccc3)C2)nc(cc1C)C
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C17H20N4O3/c1-11-6-12(2)21(19-11)15-9-20(10-15)17(24)13-4-3-5-14(7-13)18-8-16(22)23/h3-7,15,18H,8-10H2,1-2H3,(H,22,23)
• InChIKey: PTKSIMLNDBFSDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]phenyl}amino)acetic acid
• IUPAC Traditional name: ({3-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]phenyl}amino)acetic acid
• Synonyms: [(3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3176458
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.025797
• LogD (pH = 7.4): -2.5588453
• Log P: -0.1293706
• Molar Refractivity: 101.643 cm^3
• Polarizability: 33.26546 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.02
• LOG S: -2.47
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5