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

• ChemBase编号: 528162
• 分子式: C13H18N6S
• 平均质量: 290.38722
• 单一同位素质量: 290.13136561
• SMILES: n12c(sc(n1)CCc1n[nH]c(c1C)C)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C13H18N6S/c1-4-5-11-16-17-13-19(11)18-12(20-13)7-6-10-8(2)9(3)14-15-10/h4-7H2,1-3H3,(H,14,15)
• InChIKey: KWRLULYUVHEDSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.4441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3809996
• LogD (pH = 7.4): 2.3834395
• Log P: 2.3834708
• 摩尔折射率: 102.712 cm^3
• 极化性: 29.176802 Å^3
• 极化表面积: 71.76 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: 1
• Log P: 2.55
• LOG S: -3.49
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5