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

• ChemBase编号: 477391
• 分子式: C14H12N6S
• 平均质量: 296.35028
• 单一同位素质量: 296.08441541
• SMILES: n12c(sc(n1)c1cc3nc([nH]c3cc1)C)nnc2C1CC1
• Canonical SMILES: Cc1[nH]c2c(n1)cc(cc2)c1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C14H12N6S/c1-7-15-10-5-4-9(6-11(10)16-7)13-19-20-12(8-2-3-8)17-18-14(20)21-13/h4-6,8H,2-3H2,1H3,(H,15,16)
• InChIKey: DWRFXDQYJKDLRN-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}-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 5-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-2-methyl-1H-1,3-benzodiazole
• 别名: 5-(3-cyclopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.048177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.54976
• LogD (pH = 7.4): 2.1406002
• Log P: 2.1591997
• 摩尔折射率: 112.118 cm^3
• 极化性: 31.302883 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.01
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 2