N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 748253
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C22H23N5O/c1-14-8-9-15(2)22-21(14)18(16(3)26-22)10-20(28)24-11-17-6-4-5-7-19(17)27-13-23-12-25-27/h4-9,12-13,26H,10-11H2,1-3H3,(H,24,28)
• InChIKey: CQLNUYITSUCZKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.517142
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4765685
• LogD (pH = 7.4): 3.4766643
• Log P: 3.4766657
• 摩尔折射率: 112.5515 cm^3
• 极化性: 43.36783 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.29
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5