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

• ChemBase编号: 836063
• 分子式: C10H11ClN6S
• 平均质量: 282.75254
• 单一同位素质量: 282.04544306
• SMILES: n12c(sc(n1)c1n(ncc1Cl)C)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)c1c(Cl)cnn1C
• InChI: InChI=1S/C10H11ClN6S/c1-3-4-7-13-14-10-17(7)15-9(18-10)8-6(11)5-12-16(8)2/h5H,3-4H2,1-2H3
• InChIKey: PCEIVSYZKQBOHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-5-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1H-pyrazole
• IUPAC传统名: 4-chloro-1-methyl-5-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}pyrazole
• 别名: 6-(4-chloro-1-methyl-1H-pyrazol-5-yl)-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): 2.0670862
• LogD (pH = 7.4): 2.0670907
• Log P: 2.067091
• 摩尔折射率: 114.1812 cm^3
• 极化性: 26.55337 Å^3
• 极化表面积: 60.9 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: 1.8
• LOG S: -2.8
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 3