3-{5-[(4-fluoro-3-methoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase ID: 645513
• Molecular Formular: C18H22FN3O3
• Molecular Mass: 347.3839832
• Monoisotopic Mass: 347.1645198
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C18H22FN3O3/c1-25-17-9-13(3-5-16(17)19)11-21-7-2-8-22-15(12-21)10-14(20-22)4-6-18(23)24/h3,5,9-10H,2,4,6-8,11-12H2,1H3,(H,23,24)
• InChIKey: ASEOXZDYQLHHPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(4-fluoro-3-methoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[(4-fluoro-3-methoxyphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• Synonyms: 3-[5-(4-fluoro-3-methoxybenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8854773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.85418004
• LogD (pH = 7.4): -1.1088156
• Log P: -0.8593957
• Molar Refractivity: 103.055 cm^3
• Polarizability: 34.914818 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.08
• LOG S: -4.72
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6