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

• ChemBase ID: 364016
• Molecular Formular: C21H18FN5O
• Molecular Mass: 375.3989232
• Monoisotopic Mass: 375.14953844
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H18FN5O/c22-14-8-9-16-17(11-14)25-20(24-16)18-7-4-10-27(18)21(28)15-12-23-26-19(15)13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12,18H,4,7,10H2,(H,23,26)(H,24,25)
• InChIKey: KXHLTBWVSOUOFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.67201
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3436563
• LogD (pH = 7.4): 3.4510481
• Log P: 3.4528513
• Molar Refractivity: 103.7342 cm^3
• Polarizability: 41.11859 Å^3
• Polar Surface Area: 77.67 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: 2.06
• LOG S: -3.7
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3