2-[5-(5-methoxy-3-methyl-1H-indol-2-yl)-3-methyl-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 533788
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c1(c2[nH]c3c(c2C)cc(cc3)OC)n(nc(n1)C)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)c1nc(nn1CC(=O)O)C
• InChI: InChI=1S/C15H16N4O3/c1-8-11-6-10(22-3)4-5-12(11)17-14(8)15-16-9(2)18-19(15)7-13(20)21/h4-6,17H,7H2,1-3H3,(H,20,21)
• InChIKey: DYLJXEJCXUJXFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.763413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32030347
• LogD (pH = 7.4): -1.2519335
• Log P: 2.061745
• 摩尔折射率: 102.4145 cm^3
• 极化性: 31.955206 Å^3
• 极化表面积: 93.03 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: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.19
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 4