2-{1-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 374043
• 分子式: C23H24N6O2
• 平均质量: 416.47566
• 单一同位素质量: 416.19607404
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(c2nc(c3c(cc(cc3)OC)OC)cnn2)CCC1
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)N1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C23H24N6O2/c1-14-6-9-17-18(11-14)26-22(25-17)20-5-4-10-29(20)23-27-19(13-24-28-23)16-8-7-15(30-2)12-21(16)31-3/h6-9,11-13,20H,4-5,10H2,1-3H3,(H,25,26)
• InChIKey: NRZDRZRGGSIJGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl}-5-methyl-3H-1,3-benzodiazole
• 别名: 2-{1-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]-2-pyrrolidinyl}-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603503
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.6273293
• LogD (pH = 7.4): 3.7870648
• Log P: 3.7896013
• 摩尔折射率: 119.8284 cm^3
• 极化性: 47.106216 Å^3
• 极化表面积: 89.05 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: 6
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.98
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 3