2-bromo-N'-[2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethoxybenzoyl]propanehydrazide

• ChemBase编号: 81752
• 分子式: C18H22BrN3O4
• 平均质量: 424.28898
• 单一同位素质量: 423.0793682
• SMILES: n1(c2c(cc(c(c2)OC)OC)C(=O)NNC(=O)C(Br)C)c(ccc1C)C
• Canonical SMILES: COc1cc(C(=O)NNC(=O)C(Br)C)c(cc1OC)n1c(C)ccc1C
• InChI: InChI=1S/C18H22BrN3O4/c1-10-6-7-11(2)22(10)14-9-16(26-5)15(25-4)8-13(14)18(24)21-20-17(23)12(3)19/h6-9,12H,1-5H3,(H,20,23)(H,21,24)
• InChIKey: CKWUBHFSOSTYJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-N'-[2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethoxybenzoyl]propanehydrazide
• IUPAC传统名: 2-bromo-N'-[2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoyl]propanehydrazide
• 别名: N'-(2-bromopropanoyl)-2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethoxybenzohydrazide

登记号

• MDL号: MFCD01763788
• PubChem SID: 162068871
• PubChem CID: 2777716

理论计算性质

• Acid pKa: 8.157307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.546814
• LogD (pH = 7.4): 1.4831529
• Log P: 1.5477
• 摩尔折射率: 113.2111 cm^3
• 极化性: 39.19456 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true