5-{[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl](phenyl)methyl}-1,3,4-thiadiazol-2-amine

• ChemBase编号: 675876
• 分子式: C15H14N8S
• 平均质量: 338.39026
• 单一同位素质量: 338.10621349
• SMILES: c1(sc(nn1)N)C(n1nnc(c1)c1n(ccn1)C)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)C(n1nnc(c1)c1nccn1C)c1ccccc1
• InChI: InChI=1S/C15H14N8S/c1-22-8-7-17-13(22)11-9-23(21-18-11)12(10-5-3-2-4-6-10)14-19-20-15(16)24-14/h2-9,12H,1H3,(H2,16,20)
• InChIKey: WGERZUJCZHYQLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl](phenyl)methyl}-1,3,4-thiadiazol-2-amine
• IUPAC传统名: 5-{[4-(1-methylimidazol-2-yl)-1,2,3-triazol-1-yl](phenyl)methyl}-1,3,4-thiadiazol-2-amine
• 别名: 5-[[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl](phenyl)methyl]-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.6316395
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8319486
• LogD (pH = 7.4): 1.8995472
• Log P: 1.9004958
• 摩尔折射率: 113.7019 cm^3
• 极化性: 34.137527 Å^3
• 极化表面积: 100.33 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: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.21
• 极化表面积: 100.33 Å^2
• 可自由旋转的化学键: 4