2-(4-hydroxyphenyl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid

• ChemBase ID: 736595
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(C(=O)O)c1ccc(cc1)O)C
• Canonical SMILES: CN(C(c1ccc(cc1)O)C(=O)O)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H21N3O3/c1-20(10-15-13-4-2-3-5-14(13)18-19-15)16(17(22)23)11-6-8-12(21)9-7-11/h6-9,16,21H,2-5,10H2,1H3,(H,18,19)(H,22,23)
• InChIKey: ICTRNMFLSJBPOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid
• IUPAC Traditional name: (4-hydroxyphenyl)[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid
• Synonyms: (4-hydroxyphenyl)[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8154132
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.44101617
• LogD (pH = 7.4): -0.5797736
• Log P: 0.5193443
• Molar Refractivity: 87.703 cm^3
• Polarizability: 33.22486 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.0
• LOG S: -5.55
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 5