2-methyl-5-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 469395
• 分子式: C15H16N6S
• 平均质量: 312.39274
• 单一同位素质量: 312.11571554
• SMILES: n12c(sc(n1)Cc1cc3nc([nH]c3cc1)C)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C15H16N6S/c1-3-4-13-18-19-15-21(13)20-14(22-15)8-10-5-6-11-12(7-10)17-9(2)16-11/h5-7H,3-4,8H2,1-2H3,(H,16,17)
• InChIKey: YNJTTWKACJQKSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)-1H-1,3-benzodiazole
• 别名: 2-methyl-5-[(3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.67723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6935877
• LogD (pH = 7.4): 2.426152
• Log P: 2.4571424
• 摩尔折射率: 108.0077 cm^3
• 极化性: 33.102283 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.69
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4