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

• ChemBase编号: 825888
• 分子式: C16H15FN8S
• 平均质量: 370.4073032
• 单一同位素质量: 370.11244174
• SMILES: n12c(sc(n2)CCCn2nc(nn2)c2ccc(cc2)F)nnc1C1CC1
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)CCCc1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C16H15FN8S/c17-12-7-5-10(6-8-12)14-18-23-24(22-14)9-1-2-13-21-25-15(11-3-4-11)19-20-16(25)26-13/h5-8,11H,1-4,9H2
• InChIKey: WCQPDEVZHWHSIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}propyl)-5-(4-fluorophenyl)-2H-1,2,3,4-tetrazole
• IUPAC传统名: 2-(3-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}propyl)-5-(4-fluorophenyl)-1,2,3,4-tetrazole
• 别名: 3-cyclopropyl-6-{3-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]propyl}[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.324979
• LogD (pH = 7.4): 3.3249812
• Log P: 3.3249812
• 摩尔折射率: 139.8538 cm^3
• 极化性: 35.02241 Å^3
• 极化表面积: 86.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.76
• 极化表面积: 86.68 Å^2
• 可自由旋转的化学键: 6