5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 502288
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: n1n(c(cc1C)C)CCCc1n(ncn1)CCc1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C)CCCc1ncnn1CCc1ccccc1
• InChI: InChI=1S/C18H23N5/c1-15-13-16(2)22(21-15)11-6-9-18-19-14-20-23(18)12-10-17-7-4-3-5-8-17/h3-5,7-8,13-14H,6,9-12H2,1-2H3
• InChIKey: LAAXQQUTSSSIEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-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): 2.805989
• LogD (pH = 7.4): 2.8097773
• Log P: 2.8098257
• 摩尔折射率: 115.5417 cm^3
• 极化性: 34.664112 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.0
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7