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

• ChemBase ID: 316505
• Molecular Formular: C15H18ClN3O2
• Molecular Mass: 307.77532
• Monoisotopic Mass: 307.10875451
• SMILES: n1n(cc(c1)CCN(C(C(=O)O)c1ccc(cc1)Cl)C)C
• Canonical SMILES: CN(C(c1ccc(cc1)Cl)C(=O)O)CCc1cnn(c1)C
• InChI: InChI=1S/C15H18ClN3O2/c1-18(8-7-11-9-17-19(2)10-11)14(15(20)21)12-3-5-13(16)6-4-12/h3-6,9-10,14H,7-8H2,1-2H3,(H,20,21)
• InChIKey: QQGVAWUANBMCCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.85364264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08084203
• LogD (pH = 7.4): -0.08324997
• Log P: -0.08085912
• Molar Refractivity: 93.5064 cm^3
• Polarizability: 31.54105 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -5.63
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6