2-amino-8-(1-ethyl-1H-1,2,4-triazol-5-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 687061
• 分子式: C11H14N6OS
• 平均质量: 278.33346
• 单一同位素质量: 278.0949801
• SMILES: C1(c2c(nc(s2)N)CNC(=O)C1)c1ncnn1CC
• Canonical SMILES: CCn1ncnc1C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C11H14N6OS/c1-2-17-10(14-5-15-17)6-3-8(18)13-4-7-9(6)19-11(12)16-7/h5-6H,2-4H2,1H3,(H2,12,16)(H,13,18)
• InChIKey: LOUMSJXBNPYEDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-(1-ethyl-1H-1,2,4-triazol-5-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-(2-ethyl-1,2,4-triazol-3-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-(1-ethyl-1H-1,2,4-triazol-5-yl)-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

理论计算性质

JChem

• Acid pKa: 13.323686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4227562
• LogD (pH = 7.4): -0.4080903
• Log P: -0.4078992
• 摩尔折射率: 82.8051 cm^3
• 极化性: 26.326715 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.42
• LOG S: -1.33
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 2