2-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-4-methyl-1H-1,3-benzodiazole

• ChemBase ID: 464039
• Molecular Formular: C18H15FN4O
• Molecular Mass: 322.3363032
• Monoisotopic Mass: 322.12298934
• SMILES: c1(c2c(c3c(cc(cc3)OC)F)n[nH]c2)nc2c([nH]1)cccc2C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H15FN4O/c1-10-4-3-5-15-16(10)22-18(21-15)13-9-20-23-17(13)12-7-6-11(24-2)8-14(12)19/h3-9H,1-2H3,(H,20,23)(H,21,22)
• InChIKey: HZXJJAIYWVVHCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-4-methyl-1H-1,3-benzodiazole
• Synonyms: 2-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-4-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.327183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0155396
• LogD (pH = 7.4): 4.1184416
• Log P: 4.119986
• Molar Refractivity: 100.2425 cm^3
• Polarizability: 36.633835 Å^3
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.2
• LOG S: -5.14
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 3