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

• ChemBase编号: 775178
• 分子式: C16H22N6S
• 平均质量: 330.45108
• 单一同位素质量: 330.16266573
• SMILES: n12c(sc(n1)C(n1c(ncc1)C(C)C)C)nnc2C1CCCC1
• Canonical SMILES: CC(n1ccnc1C(C)C)c1sc2n(n1)c(nn2)C1CCCC1
• InChI: InChI=1S/C16H22N6S/c1-10(2)13-17-8-9-21(13)11(3)15-20-22-14(12-6-4-5-7-12)18-19-16(22)23-15/h8-12H,4-7H2,1-3H3
• InChIKey: YEYUZOMHEOCUGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(propan-2-yl)-1H-imidazole
• IUPAC传统名: 1-(1-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-2-isopropylimidazole
• 别名: 3-cyclopentyl-6-[1-(2-isopropyl-1H-imidazol-1-yl)ethyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.498385
• LogD (pH = 7.4): 3.3161783
• Log P: 3.4524405
• 摩尔折射率: 112.7943 cm^3
• 极化性: 34.115833 Å^3
• 极化表面积: 60.9 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: 0
• Log P: 2.79
• LOG S: -3.99
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 4