2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-2-(2,3-dihydro-1-benzofuran-7-yl)acetic acid

• ChemBase ID: 675759
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(C(N(Cc2n[nH]c(c2)C2CC2)C)C(=O)O)c2OCCc2ccc1
• Canonical SMILES: CN(C(c1cccc2c1OCC2)C(=O)O)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C18H21N3O3/c1-21(10-13-9-15(20-19-13)11-5-6-11)16(18(22)23)14-4-2-3-12-7-8-24-17(12)14/h2-4,9,11,16H,5-8,10H2,1H3,(H,19,20)(H,22,23)
• InChIKey: ZOWRYONIQOBULL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-2-(2,3-dihydro-1-benzofuran-7-yl)acetic acid
• IUPAC Traditional name: {[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}(2,3-dihydro-1-benzofuran-7-yl)acetic acid
• Synonyms: [[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino](2,3-dihydro-1-benzofuran-7-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.772155
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.29613066
• LogD (pH = 7.4): -1.0359471
• Log P: 0.60599065
• Molar Refractivity: 90.3243 cm^3
• Polarizability: 34.409523 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.02
• LOG S: -6.24
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 6