3-chloro-N'-[4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoyl]propanehydrazide

• ChemBase编号: 84822
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: n1(c2ccc(cc2)C(=O)NNC(=O)CCCl)c(ccc1C)C
• Canonical SMILES: ClCCC(=O)NNC(=O)c1ccc(cc1)n1c(C)ccc1C
• InChI: InChI=1S/C16H18ClN3O2/c1-11-3-4-12(2)20(11)14-7-5-13(6-8-14)16(22)19-18-15(21)9-10-17/h3-8H,9-10H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: SBZCJZXRRAOWBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N'-[4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoyl]propanehydrazide
• IUPAC传统名: 3-chloro-N'-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]propanehydrazide
• 别名: N'-(3-chloropropanoyl)-4-(2,5-dimethyl-1H-pyrrol-1-yl)benzohydrazide

登记号

• MDL号: MFCD01764644
• PubChem SID: 162071938
• PubChem CID: 2794939

理论计算性质

• Acid pKa: 9.422257
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6335518
• LogD (pH = 7.4): 1.6297908
• Log P: 1.6336
• 摩尔折射率: 97.5067 cm^3
• 极化性: 33.228603 Å^3
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true