2-(1-methyl-1H-imidazol-2-yl)-1-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1H-imidazole

• ChemBase编号: 592390
• 分子式: C14H18N6S
• 平均质量: 302.39792
• 单一同位素质量: 302.13136561
• SMILES: c1(c2n(ccn2)CCSCc2c(nc[nH]2)C)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nccn1CCSCc1[nH]cnc1C
• InChI: InChI=1S/C14H18N6S/c1-11-12(18-10-17-11)9-21-8-7-20-6-4-16-14(20)13-15-3-5-19(13)2/h3-6,10H,7-9H2,1-2H3,(H,17,18)
• InChIKey: BTBHERWZKARLST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.155432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12751265
• LogD (pH = 7.4): 0.7247789
• Log P: 0.77603114
• 摩尔折射率: 106.1935 cm^3
• 极化性: 31.999498 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.61
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6