2-chloro-N-(3-cyano-1-cyclopentyl-4,5-dimethyl-1H-pyrrol-2-yl)acetamide

• ChemBase编号: 252893
• 分子式: C14H18ClN3O
• 平均质量: 279.76522
• 单一同位素质量: 279.11383989
• SMILES: c1(c(c(c(n1C1CCCC1)C)C)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1n(C2CCCC2)c(c(c1C#N)C)C
• InChI: InChI=1S/C14H18ClN3O/c1-9-10(2)18(11-5-3-4-6-11)14(12(9)8-16)17-13(19)7-15/h11H,3-7H2,1-2H3,(H,17,19)
• InChIKey: LDEAWDWTZIEKJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(3-cyano-1-cyclopentyl-4,5-dimethyl-1H-pyrrol-2-yl)acetamide
• IUPAC传统名: 2-chloro-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
• 别名: 2-chloro-N-(3-cyano-1-cyclopentyl-4,5-dimethyl-1H-pyrrol-2-yl)acetamide

登记号

• MDL号: MFCD08691214
• PubChem SID: 164308803
• PubChem CID: 16227491

理论计算性质

• Acid pKa: 13.23005
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0649319
• LogD (pH = 7.4): 3.0649314
• Log P: 3.0649319
• 摩尔折射率: 76.9087 cm^3
• 极化性: 28.528048 Å^3
• 极化表面积: 57.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.873

产品相关信息

• 纯度: 95%