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

• ChemBase编号: 493655
• 分子式: C9H13N5S
• 平均质量: 223.29802
• 单一同位素质量: 223.08916644
• SMILES: c1(c(nc[nH]1)C)CSCCn1cnnc1
• Canonical SMILES: Cc1nc[nH]c1CSCCn1cnnc1
• InChI: InChI=1S/C9H13N5S/c1-8-9(11-5-10-8)4-15-3-2-14-6-12-13-7-14/h5-7H,2-4H2,1H3,(H,10,11)
• InChIKey: CZFAITYJCXPAKF-UHFFFAOYSA-N

名称和登记号

名称

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

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): -1.4709904
• LogD (pH = 7.4): -0.74133587
• Log P: -0.6919417
• 摩尔折射率: 63.4912 cm^3
• 极化性: 22.962229 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.63
• LOG S: -1.6
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5