4-ethyl-2-methyl-5-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1,3-thiazole

• ChemBase ID: 368119
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(C(=O)N2CCc3n(c(nn3)c3ccccc3)CC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCc2n(CC1)c(nn2)c1ccccc1)C
• InChI: InChI=1S/C19H21N5OS/c1-3-15-17(26-13(2)20-15)19(25)23-10-9-16-21-22-18(24(16)12-11-23)14-7-5-4-6-8-14/h4-8H,3,9-12H2,1-2H3
• InChIKey: MLHFSTGUSNJXCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-2-methyl-5-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1,3-thiazole
• IUPAC Traditional name: 4-ethyl-2-methyl-5-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1,3-thiazole
• Synonyms: 7-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-3-phenyl-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): 2.0498717
• LogD (pH = 7.4): 2.0500903
• Log P: 2.0500932
• Molar Refractivity: 113.4207 cm^3
• Polarizability: 38.75548 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.71
• LOG S: -3.34
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3