2-[methyl(1H-pyrazol-3-ylmethyl)amino]-2-[3-(propan-2-yloxy)phenyl]acetic acid

• ChemBase ID: 654224
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: N(C(c1cc(OC(C)C)ccc1)C(=O)O)(Cc1n[nH]cc1)C
• Canonical SMILES: CC(Oc1cccc(c1)C(N(Cc1n[nH]cc1)C)C(=O)O)C
• InChI: InChI=1S/C16H21N3O3/c1-11(2)22-14-6-4-5-12(9-14)15(16(20)21)19(3)10-13-7-8-17-18-13/h4-9,11,15H,10H2,1-3H3,(H,17,18)(H,20,21)
• InChIKey: DSWCDUHYYINYKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(1H-pyrazol-3-ylmethyl)amino]-2-[3-(propan-2-yloxy)phenyl]acetic acid
• IUPAC Traditional name: (3-isopropoxyphenyl)[methyl(1H-pyrazol-3-ylmethyl)amino]acetic acid
• Synonyms: (3-isopropoxyphenyl)[methyl(1H-pyrazol-3-ylmethyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 32.334988 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 2.8120172
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2558051
• LogD (pH = 7.4): -0.8789676
• Log P: 0.38032883
• Molar Refractivity: 83.839 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 2.84
• LOG S: -5.91