1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-(oxolan-3-yl)-1H-1,2,3-triazole

• ChemBase编号: 438862
• 分子式: C13H18ClN5O
• 平均质量: 295.76792
• 单一同位素质量: 295.1199879
• SMILES: n1(nc(c(c1C)Cl)C)CCn1nnc(c1)C1COCC1
• Canonical SMILES: Cc1nn(c(c1Cl)C)CCn1nnc(c1)C1COCC1
• InChI: InChI=1S/C13H18ClN5O/c1-9-13(14)10(2)19(16-9)5-4-18-7-12(15-17-18)11-3-6-20-8-11/h7,11H,3-6,8H2,1-2H3
• InChIKey: ZFJKUIUNWAIMIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-(oxolan-3-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-(oxolan-3-yl)-1,2,3-triazole
• 别名: 1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4479693
• LogD (pH = 7.4): 1.4484951
• Log P: 1.448502
• 摩尔折射率: 99.444 cm^3
• 极化性: 28.941807 Å^3
• 极化表面积: 57.76 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: 1.44
• LOG S: -2.59
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4