2-[1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]-5-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 388455
• Molecular Formular: C18H20FN5O
• Molecular Mass: 341.3827032
• Monoisotopic Mass: 341.16518851
• SMILES: c1(nn(c(c1)C)C)C(=O)N1C(c2nc3c([nH]2)ccc(c3)F)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C18H20FN5O/c1-11-9-15(22-23(11)2)18(25)24-8-4-3-5-16(24)17-20-13-7-6-12(19)10-14(13)21-17/h6-7,9-10,16H,3-5,8H2,1-2H3,(H,20,21)
• InChIKey: ZEMUNDKVAUWQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]-5-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-2-yl]-5-fluoro-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-2-piperidinyl}-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4642627
• LogD (pH = 7.4): 2.5718226
• Log P: 2.573432
• Molar Refractivity: 103.5647 cm^3
• Polarizability: 35.55555 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -5.66
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2