4-phenyl-N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1,3-thiazole-2-carboxamide

• ChemBase ID: 616445
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1nc(cs1)c1ccccc1)C
• Canonical SMILES: O=C(c1scc(n1)c1ccccc1)NC(c1nnc2n1CCNCC2)C
• InChI: InChI=1S/C18H20N6OS/c1-12(16-23-22-15-7-8-19-9-10-24(15)16)20-17(25)18-21-14(11-26-18)13-5-3-2-4-6-13/h2-6,11-12,19H,7-10H2,1H3,(H,20,25)
• InChIKey: GLKMFMRBTGLNTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1,3-thiazole-2-carboxamide
• IUPAC Traditional name: 4-phenyl-N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1,3-thiazole-2-carboxamide
• Synonyms: 4-phenyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-1,3-thiazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.546595
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7040457
• LogD (pH = 7.4): -0.21901193
• Log P: 1.3251368
• Molar Refractivity: 101.2895 cm^3
• Polarizability: 39.123707 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.36
• LOG S: -3.05
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4