1-{2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,5-dihydro(2H4)-1H-imidazol-1-yl}ethan-1-one

• ChemBase编号: 159502
• 分子式: C11H10ClN5OS
• 平均质量: 295.748
• 单一同位素质量: 295.02945865
• SMILES: c1cc(c(c2c1nsn2)NC1=NCCN1C(=O)C)Cl
• Canonical SMILES: CC(=O)N1CCN=C1Nc1c(Cl)ccc2c1nsn2
• InChI: InChI=1S/C11H10ClN5OS/c1-6(18)17-5-4-13-11(17)14-9-7(12)2-3-8-10(9)16-19-15-8/h2-3H,4-5H2,1H3,(H,13,14)
• InChIKey: NBGDKTHDTLEUQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,5-dihydro(^2H₄)-1H-imidazol-1-yl}ethan-1-one
• IUPAC传统名: 1-{2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino](^2H₄)imidazol-1-yl}ethanone
• 别名: 1-[2-[(5-Chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,5-dihydro-1H-imidazol-1-yl-d4]-ethanone; 1-Acetyl-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4,5-dihydro-1H-imidazol-d4-2-amine; N-Acetyl Tizanidine-d4

登记号

• PubChem SID: 162253637
• PubChem CID: 71313009

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9014595
• LogD (pH = 7.4): 1.9021723
• Log P: 1.9021814
• 摩尔折射率: 74.3323 cm^3
• 极化性: 28.289112 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - A188872

Tizanidine derivative.