3-chloro-N'-[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]benzohydrazide

• ChemBase编号: 96140
• 分子式: C14H8Cl2F3N3O2
• 平均质量: 378.1334296
• 单一同位素质量: 376.99456653
• SMILES: n1c(cc(c(c1)C(=O)NNC(=O)c1cccc(c1)Cl)C(F)(F)F)Cl
• Canonical SMILES: Clc1ncc(c(c1)C(F)(F)F)C(=O)NNC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C14H8Cl2F3N3O2/c15-8-3-1-2-7(4-8)12(23)21-22-13(24)9-6-20-11(16)5-10(9)14(17,18)19/h1-6H,(H,21,23)(H,22,24)
• InChIKey: PHARWVJVYLEFOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N'-[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]benzohydrazide
• IUPAC传统名: 3-chloro-N'-[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]benzohydrazide
• 别名: 6-chloro-N'-(3-chlorobenzoyl)-4-(trifluoromethyl)nicotinohydrazide

登记号

• MDL号: MFCD01312948
• PubChem SID: 162082789
• PubChem CID: 2781025

理论计算性质

• Acid pKa: 11.876175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1770532
• LogD (pH = 7.4): 3.1770408
• Log P: 3.1770537
• 摩尔折射率: 83.1605 cm^3
• 极化性: 29.989864 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true