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

• ChemBase编号: 480612
• 分子式: C16H14N6S
• 平均质量: 322.38756
• 单一同位素质量: 322.10006548
• SMILES: n12c(sc(c3c(c(n[nH]3)c3ccccc3)C)n1)nnc2C1CC1
• Canonical SMILES: Cc1c([nH]nc1c1ccccc1)c1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C16H14N6S/c1-9-12(10-5-3-2-4-6-10)17-18-13(9)15-21-22-14(11-7-8-11)19-20-16(22)23-15/h2-6,11H,7-8H2,1H3,(H,17,18)
• InChIKey: AOXZGJBGOJKPRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.342019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5205395
• LogD (pH = 7.4): 3.5205102
• Log P: 3.5205588
• 摩尔折射率: 122.1371 cm^3
• 极化性: 34.744133 Å^3
• 极化表面积: 71.76 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: 1
• Log P: 2.71
• LOG S: -3.87
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 3