5-{[1-tert-butyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 855672
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n1n(c(nc1c1ccncc1)Cc1cc2nc([nH]c2cc1)C)C(C)(C)C
• Canonical SMILES: Cc1[nH]c2c(n1)cc(cc2)Cc1nc(nn1C(C)(C)C)c1ccncc1
• InChI: InChI=1S/C20H22N6/c1-13-22-16-6-5-14(11-17(16)23-13)12-18-24-19(15-7-9-21-10-8-15)25-26(18)20(2,3)4/h5-11H,12H2,1-4H3,(H,22,23)
• InChIKey: TUPPIGZJJLTDDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-tert-butyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 5-{[2-tert-butyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]methyl}-2-methyl-1H-1,3-benzodiazole
• 别名: 5-[(1-tert-butyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.68343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4816527
• LogD (pH = 7.4): 3.2269692
• Log P: 3.258556
• 摩尔折射率: 123.7091 cm^3
• 极化性: 40.38123 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.23
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4