3-(2-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-4-methyl-4H-1,2,4-triazole

• ChemBase编号: 508085
• 分子式: C13H17N7S
• 平均质量: 303.38598
• 单一同位素质量: 303.12661458
• SMILES: n12c(sc(n2)CCc2n(cnn2)C)nnc1C1CCCC1
• Canonical SMILES: Cn1cnnc1CCc1sc2n(n1)c(nn2)C1CCCC1
• InChI: InChI=1S/C13H17N7S/c1-19-8-14-15-10(19)6-7-11-18-20-12(9-4-2-3-5-9)16-17-13(20)21-11/h8-9H,2-7H2,1H3
• InChIKey: JKBBRKXQTYGRKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-(2-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-4-methyl-1,2,4-triazole
• 别名: 3-cyclopentyl-6-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0256768
• LogD (pH = 7.4): 1.0265706
• Log P: 1.0265819
• 摩尔折射率: 104.1239 cm^3
• 极化性: 29.536905 Å^3
• 极化表面积: 73.79 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: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.48
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 4