5-fluoro-2-[1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 646205
• Molecular Formular: C19H20FN5O
• Molecular Mass: 353.3934032
• Monoisotopic Mass: 353.16518851
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCC2)n[nH]c2c1CCCC2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H20FN5O/c20-11-7-8-14-15(10-11)22-18(21-14)16-6-3-9-25(16)19(26)17-12-4-1-2-5-13(12)23-24-17/h7-8,10,16H,1-6,9H2,(H,21,22)(H,23,24)
• InChIKey: PAUUIYIQPHYRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-[1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 3-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4654
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9128084
• LogD (pH = 7.4): 3.0203643
• Log P: 3.0219738
• Molar Refractivity: 96.1117 cm^3
• Polarizability: 36.67296 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: 1.52
• LOG S: -3.08
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 2