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

• ChemBase ID: 540568
• Molecular Formular: C22H21N5OS
• Molecular Mass: 403.50004
• Monoisotopic Mass: 403.14668132
• SMILES: c1(C(=O)N2C(c3nc4c(s3)cccc4)CCC2)nnn(c1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCCC1c1nc2c(s1)cccc2)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C22H21N5OS/c28-22(18-15-26(25-24-18)14-12-16-7-2-1-3-8-16)27-13-6-10-19(27)21-23-17-9-4-5-11-20(17)29-21/h1-5,7-9,11,15,19H,6,10,12-14H2
• InChIKey: NCANETZVIUCTSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.272783
• LogD (pH = 7.4): 4.2728257
• Log P: 4.272826
• Molar Refractivity: 123.4824 cm^3
• Polarizability: 43.746853 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 3.24
• LOG S: -5.83