2-methyl-4-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1,3-thiazole

• ChemBase ID: 762800
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(nc(sc1)C)C(=O)N1CCc2n(c(nn2)CCc2ccccc2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C19H21N5OS/c1-14-20-16(13-26-14)19(25)23-10-9-18-22-21-17(24(18)12-11-23)8-7-15-5-3-2-4-6-15/h2-6,13H,7-12H2,1H3
• InChIKey: FAIGNXRTMZFUHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1,3-thiazole
• IUPAC Traditional name: 2-methyl-4-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1,3-thiazole
• Synonyms: 7-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8482667
• LogD (pH = 7.4): 1.8487943
• Log P: 1.848801
• Molar Refractivity: 102.7082 cm^3
• Polarizability: 38.021946 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: 4
• H Donor: 0
• Log P: 0.72
• LOG S: -2.49
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4