5-methoxy-2-[3-(2-methoxyethyl)-1-(4-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1-methyl-1H-indole

• ChemBase编号: 793320
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(n(nc(n1)CCOC)c1nccc(c1)C)c1n(c2c(c1)cc(cc2)OC)C
• Canonical SMILES: COCCc1nc(n(n1)c1nccc(c1)C)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C21H23N5O2/c1-14-7-9-22-20(11-14)26-21(23-19(24-26)8-10-27-3)18-13-15-12-16(28-4)5-6-17(15)25(18)2/h5-7,9,11-13H,8,10H2,1-4H3
• InChIKey: NOSCQCJADMJOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[3-(2-methoxyethyl)-1-(4-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1-methyl-1H-indole
• IUPAC传统名: 5-methoxy-2-[5-(2-methoxyethyl)-2-(4-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-methylindole
• 别名: 5-methoxy-2-[3-(2-methoxyethyl)-1-(4-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.775755
• LogD (pH = 7.4): 3.7760258
• Log P: 3.7760293
• 摩尔折射率: 119.9943 cm^3
• 极化性: 42.610695 Å^3
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.4
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 6