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

• ChemBase编号: 682033
• 分子式: C18H18N6S
• 平均质量: 350.44072
• 单一同位素质量: 350.13136561
• SMILES: n12c(sc(n2)Cn2c(ncc2)c2ccccc2)nnc1C1CCCC1
• Canonical SMILES: C1CCC(C1)c1nnc2n1nc(s2)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C18H18N6S/c1-2-6-13(7-3-1)16-19-10-11-23(16)12-15-22-24-17(14-8-4-5-9-14)20-21-18(24)25-15/h1-3,6-7,10-11,14H,4-5,8-9,12H2
• InChIKey: OCZHXTIQROZRBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)-2-phenyl-1H-imidazole
• IUPAC传统名: 1-({3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)-2-phenylimidazole
• 别名: 3-cyclopentyl-6-[(2-phenyl-1H-imidazol-1-yl)methyl][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): 2.9721143
• LogD (pH = 7.4): 3.5226026
• Log P: 3.5418596
• 摩尔折射率: 129.7599 cm^3
• 极化性: 37.062073 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: 3.2
• LOG S: -4.49
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 4