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

• ChemBase编号: 393334
• 分子式: C18H20N8S
• 平均质量: 380.47
• 单一同位素质量: 380.15316368
• SMILES: c1(c2ncnn2CC)c(ncn1CCCc1sc(nn1)N)c1ccccc1
• Canonical SMILES: CCn1ncnc1c1n(CCCc2nnc(s2)N)cnc1c1ccccc1
• InChI: InChI=1S/C18H20N8S/c1-2-26-17(20-11-22-26)16-15(13-7-4-3-5-8-13)21-12-25(16)10-6-9-14-23-24-18(19)27-14/h3-5,7-8,11-12H,2,6,9-10H2,1H3,(H2,19,24)
• InChIKey: REXHPTFOGZXCKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042242
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0692704
• LogD (pH = 7.4): 2.107615
• Log P: 2.108131
• 摩尔折射率: 129.3778 cm^3
• 极化性: 40.891235 Å^3
• 极化表面积: 100.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.68
• 极化表面积: 100.33 Å^2
• 可自由旋转的化学键: 7