2-ethyl-5-{1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidine

• ChemBase编号: 397815
• 分子式: C12H14N8S
• 平均质量: 302.35816
• 单一同位素质量: 302.10621349
• SMILES: c1(nnn(c1)CCSc1ncn[nH]1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)c1nnn(c1)CCSc1ncn[nH]1
• InChI: InChI=1S/C12H14N8S/c1-2-11-13-5-9(6-14-11)10-7-20(19-17-10)3-4-21-12-15-8-16-18-12/h5-8H,2-4H2,1H3,(H,15,16,18)
• InChIKey: PIBBMRZRRNDKAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{1-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1,2,3-triazol-4-yl}pyrimidine
• 别名: 2-ethyl-5-{1-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidine

理论计算性质

JChem

• Acid pKa: 7.4053907
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5424443
• LogD (pH = 7.4): 1.2612629
• Log P: 1.5477097
• 摩尔折射率: 93.3841 cm^3
• 极化性: 31.244545 Å^3
• 极化表面积: 98.06 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: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.91
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6