2-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole

• ChemBase编号: 640138
• 分子式: C17H20N8
• 平均质量: 336.3943
• 单一同位素质量: 336.18109268
• SMILES: c1(c2nc3c([nH]2)ccc(n2nnnc2)c3)c(n(nc1C)C(C)(C)C)C
• Canonical SMILES: Cc1nn(c(c1c1[nH]c2c(n1)cc(cc2)n1cnnn1)C)C(C)(C)C
• InChI: InChI=1S/C17H20N8/c1-10-15(11(2)25(21-10)17(3,4)5)16-19-13-7-6-12(8-14(13)20-16)24-9-18-22-23-24/h6-9H,1-5H3,(H,19,20)
• InChIKey: GHMXSKDZPJEZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-5-(1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole
• 别名: 2-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-5-(1H-tetrazol-1-yl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.485757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0835238
• LogD (pH = 7.4): 2.1337361
• Log P: 2.1344497
• 摩尔折射率: 119.4552 cm^3
• 极化性: 37.86987 Å^3
• 极化表面积: 90.1 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: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.79
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 3