5-fluoro-2-[1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 855947
• Molecular Formular: C18H20FN5O
• Molecular Mass: 341.3827032
• Monoisotopic Mass: 341.16518851
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2c(n[nH]c2)CCC)CCC1
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H20FN5O/c1-2-4-13-12(10-20-23-13)18(25)24-8-3-5-16(24)17-21-14-7-6-11(19)9-15(14)22-17/h6-7,9-10,16H,2-5,8H2,1H3,(H,20,23)(H,21,22)
• InChIKey: DGJQBKSQVVNEHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-[1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-{1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.13581
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.586935
• LogD (pH = 7.4): 2.6945968
• Log P: 2.6962504
• Molar Refractivity: 92.7894 cm^3
• Polarizability: 35.629025 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.98
• LOG S: -3.38
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4