N'-[(2E)-7-chloro-5-(2-chlorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-ylidene]acetohydrazide

• ChemBase编号: 164256
• 分子式: C17H14Cl2N4O
• 平均质量: 361.22526
• 单一同位素质量: 360.05446645
• SMILES: C1(=NC/C(=N\NC(=O)C)/Nc2c1cc(cc2)Cl)c1c(cccc1)Cl
• Canonical SMILES: CC(=O)N/N=C/1\CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1Cl
• InChI: InChI=1S/C17H14Cl2N4O/c1-10(24)22-23-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)21-16/h2-8H,9H2,1H3,(H,21,23)(H,22,24)
• InChIKey: ZNTCRVRFRFXCFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(2E)-7-chloro-5-(2-chlorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-ylidene]acetohydrazide
• IUPAC传统名: N'-[(2E)-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetohydrazide
• 别名: 7-Chloro-5-(o-chlorophenyl)-2-methylenehydrazide Acetic Acid 3H-1,4-Benzodiazepine; 2-[7-Chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazide Acetic Acid; 7-Chloro-5-(2-chlorophenyl)-2-methylenehydrazide Acetic Acid 3H-1,4-Benzodiazepine

登记号

• CAS号: 41837-74-5
• PubChem SID: 162258391
• PubChem CID: 628631

理论计算性质

• Acid pKa: 7.858575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5914046
• LogD (pH = 7.4): 3.0453532
• Log P: 3.2392774
• 摩尔折射率: 96.4238 cm^3
• 极化性: 35.942413 Å^3
• 极化表面积: 65.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C365635

An intermediate in the synthesis of Triazolam (T765380) metabolites.