5-methoxy-1-methyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-indole-2-carboxamide

• ChemBase编号: 571372
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C20H20N6O2/c1-26-16-6-5-15(28-2)10-14(16)11-17(26)20(27)22-9-7-18-23-19(25-24-18)13-4-3-8-21-12-13/h3-6,8,10-12H,7,9H2,1-2H3,(H,22,27)(H,23,24,25)
• InChIKey: YISNPEQEYVRRQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.9853463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8815478
• LogD (pH = 7.4): 1.7925026
• Log P: 1.8897374
• 摩尔折射率: 117.1117 cm^3
• 极化性: 41.2295 Å^3
• 极化表面积: 97.72 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: 2
• Log P: 1.46
• LOG S: -3.19
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6