1-methyl-5-({2-[5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}sulfanyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 624929
• 分子式: C17H18N8S
• 平均质量: 366.44342
• 单一同位素质量: 366.13751362
• SMILES: c1(c2c(ncn2CCSc2n(nnn2)C)c2ccccc2)nc([nH]c1)C
• Canonical SMILES: Cn1nnnc1SCCn1cnc(c1c1c[nH]c(n1)C)c1ccccc1
• InChI: InChI=1S/C17H18N8S/c1-12-18-10-14(20-12)16-15(13-6-4-3-5-7-13)19-11-25(16)8-9-26-17-21-22-23-24(17)2/h3-7,10-11H,8-9H2,1-2H3,(H,18,20)
• InChIKey: KLTOAQFLDVCTII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-({2-[5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}sulfanyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-methyl-5-({2-[5-(2-methyl-1H-imidazol-4-yl)-4-phenylimidazol-1-yl]ethyl}sulfanyl)-1,2,3,4-tetrazole
• 别名: 2-methyl-3'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-5'-phenyl-1H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.656146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6290202
• LogD (pH = 7.4): 2.2832108
• Log P: 2.3031676
• 摩尔折射率: 114.7119 cm^3
• 极化性: 40.721798 Å^3
• 极化表面积: 90.1 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: 2.25
• LOG S: -3.79
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 6