3,5-dimethyl-1-phenyl-4-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)-1H-pyrazole

• ChemBase编号: 445017
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: n12c(sc(n1)Cc1c(n(nc1C)c1ccccc1)C)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C18H20N6S/c1-4-8-16-19-20-18-24(16)22-17(25-18)11-15-12(2)21-23(13(15)3)14-9-6-5-7-10-14/h5-7,9-10H,4,8,11H2,1-3H3
• InChIKey: FKJLNBSJXUBLRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-phenyl-4-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-phenyl-4-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)pyrazole
• 别名: 6-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3-propyl[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): 3.4636047
• LogD (pH = 7.4): 3.4645572
• Log P: 3.4645693
• 摩尔折射率: 122.7594 cm^3
• 极化性: 37.628963 Å^3
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.13
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 5