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

• ChemBase编号: 415190
• 分子式: C19H22N8S
• 平均质量: 394.49658
• 单一同位素质量: 394.16881374
• SMILES: c1(c2n(ccn2)CCC)c(ncn1CCSc1n(nnn1)C)c1ccccc1
• Canonical SMILES: CCCn1ccnc1c1n(CCSc2nnnn2C)cnc1c1ccccc1
• InChI: InChI=1S/C19H22N8S/c1-3-10-26-11-9-20-18(26)17-16(15-7-5-4-6-8-15)21-14-27(17)12-13-28-19-22-23-24-25(19)2/h4-9,11,14H,3,10,12-13H2,1-2H3
• InChIKey: PFOLLVKZKXPNGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.968263
• LogD (pH = 7.4): 3.2689984
• Log P: 3.2748039
• 摩尔折射率: 134.7779 cm^3
• 极化性: 43.716007 Å^3
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -5.33
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 8