5-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-4-ethyl-1,2,3-thiadiazole

• ChemBase编号: 859519
• 分子式: C15H15N5S
• 平均质量: 297.3781
• 单一同位素质量: 297.10481651
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)c1c(nns1)CC
• Canonical SMILES: CCc1nnsc1c1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C15H15N5S/c1-2-12-13(21-19-17-12)15-16-14(10-8-9-10)18-20(15)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3
• InChIKey: ODJYXILBPYIFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-4-ethyl-1,2,3-thiadiazole
• IUPAC传统名: 5-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-4-ethyl-1,2,3-thiadiazole
• 别名: 5-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-4-ethyl-1,2,3-thiadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6753137
• LogD (pH = 7.4): 3.675316
• Log P: 3.675316
• 摩尔折射率: 94.0195 cm^3
• 极化性: 32.06063 Å^3
• 极化表面积: 56.49 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: 3.38
• LOG S: -4.25
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4