2-[(4-methyl-1-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-1,3-benzodiazol-2-yl)methoxy]acetic acid

• ChemBase ID: 575025
• Molecular Formular: C17H15N5O3
• Molecular Mass: 337.3327
• Monoisotopic Mass: 337.11748937
• SMILES: c1(n2c(nc3c2cccc3C)COCC(=O)O)c2n(nc1)cccn2
• Canonical SMILES: OC(=O)COCc1nc2c(n1c1cnn3c1nccc3)cccc2C
• InChI: InChI=1S/C17H15N5O3/c1-11-4-2-5-12-16(11)20-14(9-25-10-15(23)24)22(12)13-8-19-21-7-3-6-18-17(13)21/h2-8H,9-10H2,1H3,(H,23,24)
• InChIKey: SJJZUZHSYSBYOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-1-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-1,3-benzodiazol-2-yl)methoxy]acetic acid
• IUPAC Traditional name: [(4-methyl-1-{pyrazolo[1,5-a]pyrimidin-3-yl}-1,3-benzodiazol-2-yl)methoxy]acetic acid
• Synonyms: [(4-methyl-1-pyrazolo[1,5-a]pyrimidin-3-yl-1H-benzimidazol-2-yl)methoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.495428
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.154208
• LogD (pH = 7.4): -1.5738465
• Log P: 0.64634365
• Molar Refractivity: 109.6976 cm^3
• Polarizability: 35.46876 Å^3
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.93
• LOG S: -4.02
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 5