1-methyl-5-{1-[2-(thiophen-3-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,4-triazole

• ChemBase编号: 774545
• 分子式: C13H15N5S
• 平均质量: 273.3567
• 单一同位素质量: 273.10481651
• SMILES: n1(c(c2cscc2)ncc1)C(c1ncnn1C)CC
• Canonical SMILES: CCC(n1ccnc1c1cscc1)c1ncnn1C
• InChI: InChI=1S/C13H15N5S/c1-3-11(13-15-9-16-17(13)2)18-6-5-14-12(18)10-4-7-19-8-10/h4-9,11H,3H2,1-2H3
• InChIKey: VPCUOLOJABODNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{1-[2-(thiophen-3-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-methyl-5-{1-[2-(thiophen-3-yl)imidazol-1-yl]propyl}-1,2,4-triazole
• 别名: 1-methyl-5-{1-[2-(3-thienyl)-1H-imidazol-1-yl]propyl}-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): 2.04519
• LogD (pH = 7.4): 2.5012264
• Log P: 2.5139308
• 摩尔折射率: 97.1519 cm^3
• 极化性: 28.795113 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.36
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4