3-cyclopropyl-6-(4-methoxy-3,5-dimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase编号: 407901
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: n12c(sc(n1)c1cc(c(c(c1)C)OC)C)nnc2C1CC1
• Canonical SMILES: COc1c(C)cc(cc1C)c1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C15H16N4OS/c1-8-6-11(7-9(2)12(8)20-3)14-18-19-13(10-4-5-10)16-17-15(19)21-14/h6-7,10H,4-5H2,1-3H3
• InChIKey: YRPKHHLNTHFAEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-6-(4-methoxy-3,5-dimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 3-cyclopropyl-6-(4-methoxy-3,5-dimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 3-cyclopropyl-6-(4-methoxy-3,5-dimethylphenyl)[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): 3.6190462
• LogD (pH = 7.4): 3.619048
• Log P: 3.6190484
• 摩尔折射率: 115.3124 cm^3
• 极化性: 31.278427 Å^3
• 极化表面积: 52.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.41
• 极化表面积: 52.31 Å^2
• 可自由旋转的化学键: 3