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

• ChemBase编号: 722619
• 分子式: C15H20N6S
• 平均质量: 316.4245
• 单一同位素质量: 316.14701567
• SMILES: n12c(sc(n1)c1n(nc(c1)CCC)C)nnc2C1CCCC1
• Canonical SMILES: CCCc1nn(c(c1)c1nn2c(s1)nnc2C1CCCC1)C
• InChI: InChI=1S/C15H20N6S/c1-3-6-11-9-12(20(2)18-11)14-19-21-13(10-7-4-5-8-10)16-17-15(21)22-14/h9-10H,3-8H2,1-2H3
• InChIKey: NLGZRXBJGVRFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-methyl-3-propyl-1H-pyrazole
• IUPAC传统名: 5-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-methyl-3-propylpyrazole
• 别名: 3-cyclopentyl-6-(1-methyl-3-propyl-1H-pyrazol-5-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

Provided by Chembridge

• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.27

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2632613
• LogD (pH = 7.4): 3.2633488
• Log P: 3.26335
• 摩尔折射率: 130.5691 cm^3
• 极化性: 32.947926 Å^3
• 极化表面积: 60.9 Å^2