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

• ChemBase编号: 678214
• 分子式: C15H16ClN5
• 平均质量: 301.77404
• 单一同位素质量: 301.10942322
• SMILES: c1(C(n2ncc(c2)Cl)C)n(ncn1)CCc1ccccc1
• Canonical SMILES: Clc1cnn(c1)C(c1ncnn1CCc1ccccc1)C
• InChI: InChI=1S/C15H16ClN5/c1-12(21-10-14(16)9-18-21)15-17-11-19-20(15)8-7-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3
• InChIKey: USRQLEAKUIHPDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(4-chloropyrazol-1-yl)ethyl]-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 5-[1-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1258924
• LogD (pH = 7.4): 3.1260273
• Log P: 3.126029
• 摩尔折射率: 105.6448 cm^3
• 极化性: 31.284348 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.94
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5