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

• ChemBase ID: 570124
• Molecular Formular: C20H18FN5O
• Molecular Mass: 363.3882232
• Monoisotopic Mass: 363.14953844
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCCC2)n[nH]c2c1cccc2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C20H18FN5O/c21-12-8-9-15-16(11-12)23-19(22-15)17-7-3-4-10-26(17)20(27)18-13-5-1-2-6-14(13)24-25-18/h1-2,5-6,8-9,11,17H,3-4,7,10H2,(H,22,23)(H,24,25)
• InChIKey: MHJOTSWIWHYTQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[1-(1H-indazole-3-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-[1-(1H-indazole-3-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 3-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.163511
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1598983
• LogD (pH = 7.4): 3.2667696
• Log P: 3.2690725
• Molar Refractivity: 99.5267 cm^3
• Polarizability: 39.5193 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.9
• LOG S: -4.58
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 2