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

• ChemBase编号: 469261
• 分子式: C16H17N5S
• 平均质量: 311.40468
• 单一同位素质量: 311.12046657
• SMILES: n12c(sc(n1)Cc1c([nH]c3c1cccc3)C)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C16H17N5S/c1-3-6-14-18-19-16-21(14)20-15(22-16)9-12-10(2)17-13-8-5-4-7-11(12)13/h4-5,7-8,17H,3,6,9H2,1-2H3
• InChIKey: YFKVNZZXUCDZOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.388542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3461397
• LogD (pH = 7.4): 3.3461425
• Log P: 3.3461425
• 摩尔折射率: 110.8927 cm^3
• 极化性: 33.98512 Å^3
• 极化表面积: 58.87 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: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.56
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4