N'-(propan-2-yl)pyridine-4-carbohydrazide

• ChemBase编号: 4362
• 分子式: C9H13N3O
• 平均质量: 179.21902
• 单一同位素质量: 179.10586205
• SMILES: O=C(NNC(C)C)c1ccncc1
• Canonical SMILES: CC(NNC(=O)c1ccncc1)C
• InChI: InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)
• InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(propan-2-yl)pyridine-4-carbohydrazide
• IUPAC传统名: iproniazid
• 商标名: Marsilid; Iprozid; Ipronid; Rivivol; Propilniazida
• 别名: Iproniazid

登记号

• CAS号: 54-92-2
• PubChem SID: 160967794; 46505059
• PubChem CID: 3748
• ATC码: N06AF05
• CHEMBL: 92401
• Chemspider ID: 3617
• DrugBank ID: DB04818
• KEGG ID: D02579
• 美国药典/FDA物质标识码: D892HFI3XA
• 维基百科标题: Iproniazid

理论计算性质

JChem

• Acid pKa: 13.657229
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2979463
• LogD (pH = 7.4): 0.3066845
• Log P: 0.30679703
• 摩尔折射率: 60.9585 cm^3
• 极化性: 19.215254 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.02
• LOG S: -2.43
• 溶解度: 6.74e-01 g/l

分子性质

理化性质

• 疏水性(logP): 0.37 [HANSCH,C ET AL. (1995)]

详细说明

DrugBank - DB04818

• Drug Groups: withdrawn
• Description: Withdrawn from the Canadian market in July 1964 due to interactions with food products containing tyrosine.
• Indication: For the treatment of depression (originally intended to treat tuberculosis).
• Pharmacology: Iproniazid is a monoamine oxidase inhibitor (MAOI) that was developed as the first anti-depressant.
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia