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

• ChemBase ID: 645709
• Molecular Formular: C19H22FN5O
• Molecular Mass: 355.4092832
• Monoisotopic Mass: 355.18083857
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2c(n[nH]c2)CCC)CCCC1
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C19H22FN5O/c1-2-5-14-13(11-21-24-14)19(26)25-9-4-3-6-17(25)18-22-15-8-7-12(20)10-16(15)23-18/h7-8,10-11,17H,2-6,9H2,1H3,(H,21,24)(H,22,23)
• InChIKey: GOPAIXWJSBLFLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.135822
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0314999
• LogD (pH = 7.4): 3.1391654
• Log P: 3.140819
• Molar Refractivity: 97.3904 cm^3
• Polarizability: 37.466362 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: 2.54
• LOG S: -3.96
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4