3-cyclopropyl-6-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase编号: 733130
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: n12c(sc(n1)C1(CC1)c1ccc(cc1)OC)nnc2C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC1)c1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C16H16N4OS/c1-21-12-6-4-11(5-7-12)16(8-9-16)14-19-20-13(10-2-3-10)17-18-15(20)22-14/h4-7,10H,2-3,8-9H2,1H3
• InChIKey: KLPLUZUUGJWEAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-6-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 3-cyclopropyl-6-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 3-cyclopropyl-6-[1-(4-methoxyphenyl)cyclopropyl][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): 3.1601124
• LogD (pH = 7.4): 3.1601145
• Log P: 3.1601145
• 摩尔折射率: 117.0587 cm^3
• 极化性: 31.796667 Å^3
• 极化表面积: 52.31 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: 2.15
• LOG S: -3.31
• 极化表面积: 52.31 Å^2
• 可自由旋转的化学键: 4