2-[5-(3-hydroxyphenyl)-1H-indol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 655928
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1c(cnn1C)NC(=O)Cn1c2c(cc1)cc(c1cc(O)ccc1)cc2
• Canonical SMILES: O=C(Cn1ccc2c1ccc(c2)c1cccc(c1)O)Nc1cnn(n1)C
• InChI: InChI=1S/C19H17N5O2/c1-23-20-11-18(22-23)21-19(26)12-24-8-7-15-9-14(5-6-17(15)24)13-3-2-4-16(25)10-13/h2-11,25H,12H2,1H3,(H,21,22,26)
• InChIKey: OLQCYEAPEMIJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3-hydroxyphenyl)-1H-indol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-[5-(3-hydroxyphenyl)indol-1-yl]-N-(2-methyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[5-(3-hydroxyphenyl)-1H-indol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.786415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8982244
• LogD (pH = 7.4): 2.8964832
• Log P: 2.8982465
• 摩尔折射率: 111.6657 cm^3
• 极化性: 39.247112 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.56
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 4