2-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)-2-[4-(hydroxymethyl)phenyl]acetic acid

• ChemBase ID: 498335
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(C(=O)O)c1ccc(cc1)CO)C
• Canonical SMILES: OCc1ccc(cc1)C(N(Cc1n[nH]c2c1CCCCC2)C)C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-22(11-17-15-5-3-2-4-6-16(15)20-21-17)18(19(24)25)14-9-7-13(12-23)8-10-14/h7-10,18,23H,2-6,11-12H2,1H3,(H,20,21)(H,24,25)
• InChIKey: LPVNERBZWPJJQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)-2-[4-(hydroxymethyl)phenyl]acetic acid
• IUPAC Traditional name: ({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)[4-(hydroxymethyl)phenyl]acetic acid
• Synonyms: [(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino][4-(hydroxymethyl)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.017305
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5514233
• LogD (pH = 7.4): -0.5069103
• Log P: 0.61609405
• Molar Refractivity: 97.139 cm^3
• Polarizability: 36.909584 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.12
• LOG S: -6.44
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 6