4-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 834703
• 分子式: C12H11ClN4O
• 平均质量: 262.69494
• 单一同位素质量: 262.06213867
• SMILES: c1(c(nccc1CCn1ncc(c1)Cl)OC)C#N
• Canonical SMILES: N#Cc1c(ccnc1OC)CCn1ncc(c1)Cl
• InChI: InChI=1S/C12H11ClN4O/c1-18-12-11(6-14)9(2-4-15-12)3-5-17-8-10(13)7-16-17/h2,4,7-8H,3,5H2,1H3
• InChIKey: ZUFZDAVOGPRYLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[2-(4-chloropyrazol-1-yl)ethyl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0934784
• LogD (pH = 7.4): 2.0934947
• Log P: 2.093495
• 摩尔折射率: 79.4752 cm^3
• 极化性: 25.660753 Å^3
• 极化表面积: 63.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.51
• 极化表面积: 63.73 Å^2
• 可自由旋转的化学键: 4