2-(4-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepan-1-yl)-1,3-benzothiazole

• ChemBase ID: 436652
• Molecular Formular: C22H21FN6OS
• Molecular Mass: 436.5051432
• Monoisotopic Mass: 436.14815854
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2nnn(c2)Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H21FN6OS/c23-17-7-2-1-6-16(17)14-29-15-19(25-26-29)21(30)27-10-5-11-28(13-12-27)22-24-18-8-3-4-9-20(18)31-22/h1-4,6-9,15H,5,10-14H2
• InChIKey: KTZCSZOSYCYMIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepan-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(4-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-1,4-diazepan-1-yl)-1,3-benzothiazole
• Synonyms: 2-(4-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4-diazepan-1-yl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1934633
• LogD (pH = 7.4): 4.1939178
• Log P: 4.1939235
• Molar Refractivity: 128.6052 cm^3
• Polarizability: 44.633465 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.73
• LOG S: -5.34
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4