1-{2-[2-(1H-indol-3-yl)acetamido]ethyl}-N-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 846941
• 分子式: C22H22N6O3
• 平均质量: 418.44848
• 单一同位素质量: 418.17533859
• SMILES: c1(nnn(c1)CCNC(=O)Cc1c[nH]c2c1cccc2)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1nnn(c1)CCNC(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N6O3/c1-31-17-8-6-16(7-9-17)25-22(30)20-14-28(27-26-20)11-10-23-21(29)12-15-13-24-19-5-3-2-4-18(15)19/h2-9,13-14,24H,10-12H2,1H3,(H,23,29)(H,25,30)
• InChIKey: STNYCMUYVZKJLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(1H-indol-3-yl)acetamido]ethyl}-N-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[2-(1H-indol-3-yl)acetamido]ethyl}-N-(4-methoxyphenyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(1H-indol-3-ylacetyl)amino]ethyl}-N-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.592386
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.295258
• LogD (pH = 7.4): 2.295232
• Log P: 2.2952585
• 摩尔折射率: 128.1451 cm^3
• 极化性: 44.765156 Å^3
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.3
• LOG S: -4.99
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 7