2-{5-[4-(hydroxymethyl)phenyl]-1H-indol-1-yl}-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 786804
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1c(cnn1C)NC(=O)Cn1c2c(cc1)cc(c1ccc(cc1)CO)cc2
• Canonical SMILES: OCc1ccc(cc1)c1ccc2c(c1)ccn2CC(=O)Nc1cnn(n1)C
• InChI: InChI=1S/C20H19N5O2/c1-24-21-11-19(23-24)22-20(27)12-25-9-8-17-10-16(6-7-18(17)25)15-4-2-14(13-26)3-5-15/h2-11,26H,12-13H2,1H3,(H,22,23,27)
• InChIKey: NIFBCUXZDHIMHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.846775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4344602
• LogD (pH = 7.4): 2.4343147
• Log P: 2.434462
• 摩尔折射率: 116.5007 cm^3
• 极化性: 41.10063 Å^3
• 极化表面积: 84.97 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: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.92
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 5