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

• ChemBase ID: 736000
• Molecular Formular: C21H18FN5OS
• Molecular Mass: 407.4639232
• Monoisotopic Mass: 407.12160944
• SMILES: c1(C(=O)N2C(c3nc4c(s3)cccc4)CCC2)nnn(c1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H18FN5OS/c22-15-9-7-14(8-10-15)12-26-13-17(24-25-26)21(28)27-11-3-5-18(27)20-23-16-4-1-2-6-19(16)29-20/h1-2,4,6-10,13,18H,3,5,11-12H2
• InChIKey: BVCKQKLGBJWJEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.126824
• LogD (pH = 7.4): 4.1268663
• Log P: 4.1268673
• Molar Refractivity: 118.9438 cm^3
• Polarizability: 41.656994 Å^3
• Polar Surface Area: 63.91 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: 3.05
• LOG S: -5.58
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4