3-cyclopropyl-5-(1,3-dimethyl-1H-pyrazol-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 442069
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(nc(nn1CCc1ccccc1)C1CC1)c1c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)c1nc(nn1CCc1ccccc1)C1CC1)C
• InChI: InChI=1S/C18H21N5/c1-13-16(12-22(2)20-13)18-19-17(15-8-9-15)21-23(18)11-10-14-6-4-3-5-7-14/h3-7,12,15H,8-11H2,1-2H3
• InChIKey: CJRUCRZRGXTGCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(1,3-dimethyl-1H-pyrazol-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-(1,3-dimethylpyrazol-4-yl)-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 3-cyclopropyl-5-(1,3-dimethyl-1H-pyrazol-4-yl)-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): 3.4950387
• LogD (pH = 7.4): 3.4952881
• Log P: 3.4952912
• 摩尔折射率: 124.1232 cm^3
• 极化性: 34.701374 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: 2.83
• LOG S: -3.86
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5