2-{2-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,5-dimethyl-1H-1,3-benzodiazole

• ChemBase编号: 427490
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1nn(cc1c1cnc(cc1)OC)CCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: COc1ccc(cn1)c1nnn(c1)CCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C19H20N6O/c1-12-4-6-15-19(13(12)2)22-17(21-15)8-9-25-11-16(23-24-25)14-5-7-18(26-3)20-10-14/h4-7,10-11H,8-9H2,1-3H3,(H,21,22)
• InChIKey: ATGMTUIVILNDRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,5-dimethyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{2-[4-(6-methoxypyridin-3-yl)-1,2,3-triazol-1-yl]ethyl}-4,5-dimethyl-1H-1,3-benzodiazole
• 别名: 2-{2-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,5-dimethyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 13.149595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5710504
• LogD (pH = 7.4): 3.537501
• Log P: 3.6201727
• 摩尔折射率: 110.3343 cm^3
• 极化性: 39.81511 Å^3
• 极化表面积: 81.51 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.37
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5