[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl](4-methoxy-4-methylpentan-2-yl)amine

• ChemBase编号: 640725
• 分子式: C14H26ClN3O
• 平均质量: 287.82874
• 单一同位素质量: 287.17644015
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(CC(OC)(C)C)C
• Canonical SMILES: COC(CC(NCCn1nc(c(c1C)Cl)C)C)(C)C
• InChI: InChI=1S/C14H26ClN3O/c1-10(9-14(4,5)19-6)16-7-8-18-12(3)13(15)11(2)17-18/h10,16H,7-9H2,1-6H3
• InChIKey: WUNFYLLHVKQFOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl](4-methoxy-4-methylpentan-2-yl)amine
• IUPAC传统名: [2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl](4-methoxy-4-methylpentan-2-yl)amine
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-methoxy-4-methylpentan-2-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1159722
• LogD (pH = 7.4): -0.34615174
• Log P: 2.0983896
• 摩尔折射率: 91.6165 cm^3
• 极化性: 31.273348 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.73
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7